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All results from a given calculation for H2S2 (Disulfane)

using model chemistry: HF/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at HF/TZVP
 hartrees
Energy at 0K-796.231154
Energy at 298.15K-796.233324
HF Energy-796.231154
Nuclear repulsion energy84.417635
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 HF/TZVP
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 2838 2579 2.57      
2 A 978 888 1.44      
3 A 557 506 0.01      
4 A 443 402 21.04      
5 B 2838 2578 4.85      
6 B 980 891 6.48      

Unscaled Zero Point Vibrational Energy (zpe) 4316.6 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 3922.1 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 HF/TZVP
ABC
4.98488 0.22779 0.22769

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/TZVP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 1.040 -0.055
S2 0.000 -1.040 -0.055
H3 0.932 1.238 0.880
H4 -0.932 -1.238 0.880

Atom - Atom Distances (Å)
  S1 S2 H3 H4
S12.08011.33472.6324
S22.08012.63241.3347
H31.33472.63243.0985
H42.63241.33473.0985

picture of Disulfane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 H4 98.509 S2 S1 H3 98.509
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S -0.092      
2 S -0.092      
3 H 0.092      
4 H 0.092      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.527 1.527
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.144 2.558 0.000
y 2.558 -26.669 0.000
z 0.000 0.000 -27.307
Traceless
 xyz
x -0.157 2.558 0.000
y 2.558 0.557 0.000
z 0.000 0.000 -0.400
Polar
3z2-r2-0.801
x2-y2-0.476
xy2.558
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.567 0.460 0.000
y 0.460 6.665 0.000
z 0.000 0.000 3.550


<r2> (average value of r2) Å2
<r2> 57.947
(<r2>)1/2 7.612