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All results from a given calculation for C3H3NS (Thiazole)

using model chemistry: MP2/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/aug-cc-pVTZ
 hartrees
Energy at 0K-568.248618
Energy at 298.15K 
HF Energy-567.383477
Nuclear repulsion energy205.448539
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3287 3132 1.49 132.07 0.16 0.28
2 A' 3259 3105 0.63 98.57 0.25 0.40
3 A' 3251 3098 2.05 90.60 0.47 0.64
4 A' 1474 1404 13.75 7.98 0.25 0.40
5 A' 1388 1323 25.32 26.28 0.19 0.32
6 A' 1357 1293 4.18 2.72 0.63 0.77
7 A' 1254 1195 10.36 2.99 0.20 0.34
8 A' 1157 1102 5.53 6.31 0.18 0.30
9 A' 1061 1011 5.54 16.12 0.08 0.15
10 A' 904 862 9.41 11.13 0.04 0.08
11 A' 892 850 40.87 10.57 0.09 0.16
12 A' 780 743 0.78 2.83 0.73 0.85
13 A' 623 593 0.27 7.39 0.25 0.40
14 A" 889 847 2.06 0.05 0.75 0.86
15 A" 788 751 61.72 0.00 0.75 0.86
16 A" 719 685 10.48 0.20 0.75 0.86
17 A" 618 589 11.69 0.12 0.75 0.86
18 A" 476 454 0.17 0.25 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12087.6 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 11518.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/aug-cc-pVTZ
ABC
0.28645 0.18355 0.11187

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ An error occurred on the server when processing the URL. Please contact the system administrator.

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