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All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: CCSD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/6-31G*
 hartrees
Energy at 0K-492.019381
Energy at 298.15K-492.022929
HF Energy-491.565124
Nuclear repulsion energy94.102995
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 CCSD(T)/6-31G*
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' 3706 3565        
2 A' 3571 3436        
3 A' 3129 3010        
4 A' 1673 1610        
5 A' 1496 1440        
6 A' 1338 1287        
7 A' 1163 1119        
8 A' 894 860        
9 A' 439 422        
10 A" 961 925        
11 A" 619 595        
12 A" 236 227        

Unscaled Zero Point Vibrational Energy (zpe) 9611.8 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 9247.5 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 CCSD(T)/6-31G*
ABC
2.06536 0.20004 0.18238

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.642 0.000
S2 -0.782 -0.809 0.000
N3 1.337 0.821 0.000
H4 -0.553 1.588 0.000
H5 1.948 0.011 0.000
H6 1.753 1.745 0.000

Atom - Atom Distances (Å)
  C1 S2 N3 H4 H5 H6
C11.64871.34941.09582.04822.0707
S21.64872.67402.40822.85093.5983
N31.34942.67402.04041.01481.0126
H41.09582.40822.04042.95742.3115
H52.04822.85091.01482.95741.7447
H62.07073.59831.01262.31151.7447

picture of thioformamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.400 C1 N3 H6 121.840
S2 C1 N3 125.933 S2 C1 H4 121.364
H5 N3 H6 118.759
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability