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All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-27.271932
Energy at 298.15K 
HF Energy-26.847542
Nuclear repulsion energy35.924011
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/CEP-121G*
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' 3731 3555 46.88 84.79 0.62 0.77
2 A' 3579 3410 81.12 174.38 0.16 0.27
3 A' 3138 2990 29.79 135.88 0.35 0.51
4 A' 1676 1597 188.56 3.09 0.73 0.85
5 A' 1473 1404 189.14 1.33 0.62 0.76
6 A' 1314 1252 173.18 6.18 0.74 0.85
7 A' 1148 1094 17.27 22.73 0.27 0.43
8 A' 904 862 4.61 35.96 0.23 0.37
9 A' 431 410 1.35 5.21 0.66 0.79
10 A" 933 889 50.72 1.77 0.75 0.86
11 A" 605 576 0.00 0.62 0.75 0.86
12 A" 134i 128i 245.03 0.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9399.2 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 8955.6 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/CEP-121G*
ABC
2.03481 0.19957 0.18175

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.645 0.000
S2 -0.790 -0.803 0.000
N3 1.350 0.808 0.000
H4 -0.536 1.600 0.000
H5 1.948 -0.012 0.000
H6 1.774 1.727 0.000

Atom - Atom Distances (Å)
  C1 S2 N3 H4 H5 H6
C11.64931.36011.09512.05572.0781
S21.64932.67852.41602.84973.6021
N31.36012.67852.04641.01441.0124
H41.09512.41602.04642.96142.3142
H52.05572.84971.01442.96141.7478
H62.07813.60211.01242.31421.7478

picture of thioformamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.218 C1 N3 H6 121.615
S2 C1 N3 125.482 S2 C1 H4 122.054
H5 N3 H6 119.167
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability