TDS File Format
TDS files are usually named spectr.t and are outputed by XTDS
packages. An example is given below. The beginning of this file recalls the
parameter values, the vibrational states involved and the calculation
conditions. Then, the list of calculated transitions is given. Each line is
identified by the lower \((J'', n'', C'')\) and upper \((J, n, C)\) quantum
numbers. In each case, the \((J, n, C)\) sets are followed by a vibrational
identification consisting in the number of the vibrational state and in a
percentage representing the projection of the “true” vibrational wave function
on the specified normal mode basis.
Hamiltonian Parameters in C3v Formalism
289 Data ; Jmax 89 ; St Dev 1.516
4. 4. 4. .5 Spin Statistics , Spin Y
P0 D6 0 0 0 0 0 0 P0 D6 0 0 0 0 0 0 D0 dip
2916.5 1533.3 3019.5 1310.8 1230.0 2342.0 1.758969E-01 9.7864000E-02 1.49885900000E-01 -1.6842752
23 0.d+00 0 Para Number ; Model Accuracy Parameters
12CH3D
Jeu 23 jan 2020 10:11:04 CET Hmn Frdm Value/cm-1 St.Dev./cm-1
1 2(0,S+ ) 000000 S+ 000000 S+ S+ S+ 02 111 0.14988597768E+00 0.1163613E-08
2 2(2,S+ ) 000000 S+ 000000 S+ S+ S+ 02 0 -0.15928387140E-01 0.0000000E+00
......................................................................................
22 8(8,F ) 000000 S+ 000000 S+ S+ F 08 0 0.00000000000E+00 0.0000000E+00
23 8(8,I ) 000000 S+ 000000 S+ S+ I 08 0 0.00000000000E+00 0.0000000E+00
Transition Moment Parameters in C3v Formalism
0 Data ; Jmax 0 ; St Dev 1.516
*
*
0 Arbitrary Units
4
*
* Hmn Frdm
1 2(0,S+ ) 000000 S+ 000000 S+ S- S+ 02 0 0.10000000000E+01 0.0000000E+00
2 2(2,S+ ) 000000 S+ 000000 S+ S- S+ 02 0 0.00000000000E+00 0.0000000E+00
3 2(2,P ) 000000 S+ 000000 S+ P P 02 0 0.00000000000E+00 0.0000000E+00
4 2(2,D ) 000000 S+ 000000 S+ P D 02 0 0.00000000000E+00 0.0000000E+00
1 Upper Vibrational States
# v1 v2 v3 v4 v5 v6 Cv
1 |[[ 0(0,S+ )* 0(0,S+ )* 0(0,S+ )* 0(0,S+ )* 0(0,S+ )]S+ * 0(0,S+ )]S+ >
1 Lower Vibrational States
# v1 v2 v3 v4 v5 v6 Cv
1 |[[ 0(0,S+ )* 0(0,S+ )* 0(0,S+ )* 0(0,S+ )* 0(0,S+ )]S+ * 0(0,S+ )]S+ >
Spectroscopic Data Calculated through J = 99
Imposed Frequency Range: 0.000000 - 10000.000000
Vibrational Temperature: 300.00 Kelvin
Rotational Temperature: 300.00 Kelvin
Intensity Lower Limit: 0.00E+00 Arbitrary Units
Abundance: 1.0000
Vibrational partition function: 1.0099E+00
Calculated Transitions
Frequency Intensity J" C" n" #vib" J C n #vib Lower Energy Lower Population
10.546519 4.38E-07 R 0 A1 1 1 100% 1 A2 1 1 100% 0.000000 0.408321E-04
21.092978 5.60E-05 R 1 A2 1 1 100% 2 A1 1 1 100% 0.351794 0.122290E-03
21.093008 4.20E-05 R 1 E 1 1 100% 2 E 2 1 100% 0.273761 0.122335E-03
.................................................................................................
1038.918622 1.06E+04 R 98 E 65 1 100% 99 E 65 1 100% 1702.037854 0.229224E-05
1038.917422 1.06E+04 R 98 E 66 1 100% 99 E 66 1 100% 1702.270015 0.228969E-05
Number of Calculated Transitions 6534
First Transition -> 0.351794 4.38E-07 R 0 A1
Strongest Transition -> 25.636748 7.32E+04 R 72 A2
Last Transition -> 34.781496 7.60E+03 R 98 E
Effective Jo range -> 0 - 98
Strongest Tr at Jmax -> 34.747490 4.10E+04 R 99 A2
Intensity summations:
0.24E+09 Arbitrary Units with threshold = 0.00E+00
0.24E+09 Arbitrary Units without threshold