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 H2S2 (Disulfane)

using model chemistry: QCISD(T)/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at QCISD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-796.681815
Energy at 298.15K-796.683899
HF Energy-796.261954
Nuclear repulsion energy84.195142
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(T)/aug-cc-pVTZ
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 2668 2580        
2 A 893 864        
3 A 512 495        
4 A 422 408        
5 B 2670 2582        
6 B 892 862        

Unscaled Zero Point Vibrational Energy (zpe) 4028.7 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 3894.9 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(T)/aug-cc-pVTZ
ABC
4.88242 0.22701 0.22699

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.042 -0.055
S2 0.000 -1.042 -0.055
H3 0.947 1.222 0.883
H4 -0.947 -1.222 0.883

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.08431.34562.6279
S22.08432.62791.3456
H31.34562.62793.0926
H42.62791.34563.0926

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.696 S2 S1 H3 97.696
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability