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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pV(T+d)Z

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=FULLultrafine/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-797.433701
Energy at 298.15K 
HF Energy-797.250835
Nuclear repulsion energy84.964083
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=FULLultrafine/aug-cc-pV(T+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 A 2679 2679 0.20      
2 A 908 908 0.14      
3 A 519 519 0.00      
4 A 447 447 12.16      
5 B 2681 2681 2.18      
6 B 907 907 7.43      

Unscaled Zero Point Vibrational Energy (zpe) 4070.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4070.5 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=FULLultrafine/aug-cc-pV(T+d)Z
ABC
4.94205 0.23160 0.23152

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pV(T+d)Z

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.031 -0.055
S2 0.000 -1.031 -0.055
H3 0.944 1.228 0.876
H4 -0.944 -1.228 0.876

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.06211.34042.6192
S22.06212.61921.3404
H31.34042.61923.0978
H42.61921.34043.0978

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 98.440 S2 S1 H3 98.440
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability