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All results from a given calculation for H2Se2 (hydrogen diselenide)

using model chemistry: G3B3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at G3B3
 hartrees
Energy at 0K-4803.147153
Energy at 298.15K-4803.142330
HF Energy-4803.799937
Nuclear repulsion energy294.911676
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 B3LYP/6-31G*
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 2359 2266 23.38 187.21 0.09 0.17
2 A 770 740 0.03 37.35 0.50 0.67
3 A 386 371 5.07 15.98 0.75 0.86
4 A 298 286 0.00 9.17 0.26 0.41
5 B 2361 2267 32.16 144.34 0.75 0.86
6 B 777 746 14.93 14.70 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3475.9 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 3337.9 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 B3LYP/6-31G*
ABC
3.86430 0.07484 0.07484

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 1.171 -0.030
Se2 0.000 -1.171 -0.030
H3 1.048 1.356 1.018
H4 -1.048 -1.356 1.018

Atom - Atom Distances (Å)
  Se1 Se2 H3 H4
Se12.34281.49342.9295
Se22.34282.92951.4934
H31.49342.92953.4272
H42.92951.49343.4272

picture of hydrogen diselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 Se2 H4 96.773 Se2 Se1 H3 96.773
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se -0.132      
2 Se -0.132      
3 H 0.132      
4 H 0.132      


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 0.912 0.912
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 124.393
(<r2>)1/2 11.153