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 H2S (Hydrogen sulfide)

using model chemistry: QCISD/cc-pV(D+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/cc-pV(D+d)Z
 hartrees
Energy at 0K-398.868412
Energy at 298.15K 
HF Energy-398.698617
Nuclear repulsion energy12.851885
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 QCISD/cc-pV(D+d)Z
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 2751 2751 2.77      
2 A1 1227 1227 1.70      
3 B2 2770 2770 5.95      

Unscaled Zero Point Vibrational Energy (zpe) 3373.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3373.9 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 QCISD/cc-pV(D+d)Z
ABC
10.23888 8.86191 4.75038

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pV(D+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.104
H2 0.000 0.971 -0.828
H3 0.000 -0.971 -0.828

Atom - Atom Distances (Å)
  S1 H2 H3
S11.34611.3461
H21.34611.9429
H31.34611.9429

picture of Hydrogen sulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 S1 H3 92.385
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability