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All results from a given calculation for CHSNH2 (thioformamide)

using model chemistry: MP4/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/cc-pVDZ
 hartrees
Energy at 0K-492.073850
Energy at 298.15K-492.077167
HF Energy-491.594793
Nuclear repulsion energy93.697580
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 MP4/cc-pVDZ
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' 3733 3610 0.00      
2 A' 3579 3461 0.00      
3 A' 3101 2998 0.00      
4 A' 1626 1572 0.00      
5 A' 1469 1420 0.00      
6 A' 1313 1270 0.00      
7 A' 1132 1095 0.00      
8 A' 889 859 0.00      
9 A' 430 416 0.00      
10 A" 952 921 0.00      
11 A" 619 599 0.00      
12 A" 90 87 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 9466.6 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 9153.2 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 MP4/cc-pVDZ
ABC
2.04351 0.19840 0.18084

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.645 0.000
S2 -0.786 -0.812 0.000
N3 1.344 0.823 0.000
H4 -0.547 1.607 0.000
H5 1.951 0.007 0.000
H6 1.757 1.750 0.000

Atom - Atom Distances (Å)
  C1 S2 N3 H4 H5 H6
C11.65541.35621.10692.05272.0753
S21.65542.68552.43122.85703.6094
N31.35622.68552.04721.01671.0143
H41.10692.43122.04722.96642.3077
H52.05272.85701.01672.96641.7534
H62.07533.60941.01432.30771.7534

picture of thioformamide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 119.086 C1 N3 H6 121.534
S2 C1 N3 125.893 S2 C1 H4 122.063
H5 N3 H6 119.380
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability