return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCD/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/aug-cc-pVDZ
 hartrees
Energy at 0K-436.836197
Energy at 298.15K-436.837586
HF Energy-436.533399
Nuclear repulsion energy44.394830
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 CCD/aug-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 A1 3110 2999 24.09      
2 A1 1510 1457 2.30      
3 A1 1114 1074 3.26      
4 B1 1023 986 44.13      
5 B2 3204 3091 4.43      
6 B2 1017 981 1.61      

Unscaled Zero Point Vibrational Energy (zpe) 5489.1 cm-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 5294.3 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 CCD/aug-cc-pVDZ
ABC
9.58333 0.58094 0.54774

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.590
C2 0.000 0.000 -1.035
H3 0.000 0.934 -1.614
H4 0.000 -0.934 -1.614

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.62522.39362.3936
C21.62521.09881.0988
H32.39361.09881.8684
H42.39361.09881.8684

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.772 S1 C2 H4 121.772
H3 C2 H4 116.457
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability