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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: B2PLYP=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B2PLYP=FULL/6-31+G**
 hartrees
Energy at 0K-797.260360
Energy at 298.15K-797.262456
HF Energy-797.168786
Nuclear repulsion energy84.079395
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 B2PLYP=FULL/6-31+G**
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 2704 2572 6.49      
2 A 917 872 1.19      
3 A 510 485 0.07      
4 A 433 412 20.64      
5 B 2706 2574 9.17      
6 B 912 867 16.07      

Unscaled Zero Point Vibrational Energy (zpe) 4091.6 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 3891.2 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 B2PLYP=FULL/6-31+G**
ABC
4.92082 0.22619 0.22609

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.043 -0.050
S2 0.000 -1.043 -0.050
H3 1.017 1.248 0.804
H4 -1.017 -1.248 0.804

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.08541.34412.6481
S22.08542.64811.3441
H31.34412.64813.2202
H42.64811.34413.2202

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 98.794 S2 S1 H3 98.794
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability