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: CCD/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 CCD/cc-pVTZ
 hartrees
Energy at 0K-796.651774
Energy at 298.15K-796.653890
HF Energy-796.260839
Nuclear repulsion energy84.539538
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/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 2710 2530 0.93      
2 A 911 851 0.39      
3 A 530 495 0.00      
4 A 434 405 13.85      
5 B 2712 2532 2.52      
6 B 911 850 4.41      

Unscaled Zero Point Vibrational Energy (zpe) 4103.5 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 3831.4 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/cc-pVTZ
ABC
4.92093 0.22892 0.22888

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.038 -0.055
S2 0.000 -1.038 -0.055
H3 0.944 1.221 0.879
H4 -0.944 -1.221 0.879

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.07531.34082.6200
S22.07532.62001.3408
H31.34082.62003.0862
H42.62001.34083.0862

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 97.842 S2 S1 H3 97.842
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability