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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: CCSD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CCSD/6-311G*
 hartrees
Energy at 0K-796.500275
Energy at 298.15K-796.502369
HF Energy-796.218901
Nuclear repulsion energy83.754586
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 CCSD/6-311G*
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 2591 2470 11.22      
2 A 925 882 0.46      
3 A 500 477 0.02      
4 A 435 414 20.70      
5 B 2591 2471 16.24      
6 B 923 880 9.06      

Unscaled Zero Point Vibrational Energy (zpe) 3982.5 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 3797.3 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 CCSD/6-311G*
ABC
4.86001 0.22457 0.22455

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.047 -0.055
S2 0.000 -1.047 -0.055
H3 0.948 1.248 0.888
H4 -0.948 -1.248 0.888

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.09431.35192.6561
S22.09432.65611.3519
H31.35192.65613.1339
H42.65611.35193.1339

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 98.541 S2 S1 H3 98.541
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability