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All results from a given calculation for CH5N3S (Hydrazinecarbothioamide)

using model chemistry: HF/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at HF/Def2TZVPP
 hartrees
Energy at 0K-601.737057
Energy at 298.15K-601.745157
HF Energy-601.737057
Nuclear repulsion energy227.063146
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 HF/Def2TZVPP
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 3970 3599 98.86      
2 A 3861 3499 55.26      
3 A 3828 3469 95.76      
4 A 3813 3456 14.09      
5 A 3726 3378 2.24      
6 A 1836 1664 55.43      
7 A 1764 1599 231.83      
8 A 1687 1529 192.31      
9 A 1566 1419 88.72      
10 A 1427 1294 1.62      
11 A 1400 1269 266.96      
12 A 1286 1166 21.70      
13 A 1101 998 73.98      
14 A 1009 915 126.19      
15 A 874 792 61.84      
16 A 742 673 0.66      
17 A 670 607 4.81      
18 A 572 519 45.29      
19 A 546 495 3.39      
20 A 426 386 268.58      
21 A 425 385 1.35      
22 A 324 293 11.66      
23 A 297 269 8.41      
24 A 110 99 12.12      

Unscaled Zero Point Vibrational Energy (zpe) 18628.9 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 16885.2 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 HF/Def2TZVPP An error occurred on the server when processing the URL. Please contact the system administrator.

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