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

using model chemistry: B3PW91/6-31+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 B3PW91/6-31+G**
 hartrees
Energy at 0K-4799.962723
Energy at 298.15K 
HF Energy-4799.962723
Nuclear repulsion energy300.185997
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 B3PW91/6-31+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 2425 2328 14.12      
2 A 762 731 0.00      
3 A 382 367 7.77      
4 A 307 295 0.02      
5 B 2427 2330 19.90      
6 B 763 732 14.74      

Unscaled Zero Point Vibrational Energy (zpe) 3532.3 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 3391.3 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 B3PW91/6-31+G**
ABC
4.00951 0.07598 0.07597

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31+G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 1.163 -0.029
Se2 0.000 -1.163 -0.029
H3 1.033 1.332 0.996
H4 -1.033 -1.332 0.996

Atom - Atom Distances (Å)
  Se1 Se2 H3 H4
Se12.32601.46462.8882
Se22.32602.88821.4646
H31.46462.88823.3706
H42.88821.46463.3706

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 96.627 Se2 Se1 H3 96.627
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se -0.129      
2 Se -0.129      
3 H 0.129      
4 H 0.129      


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 1.056 1.056
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.910 2.003 0.000
y 2.003 -36.126 0.000
z 0.000 0.000 -38.031
Traceless
 xyz
x -0.831 2.003 0.000
y 2.003 1.844 0.000
z 0.000 0.000 -1.013
Polar
3z2-r2-2.026
x2-y2-1.784
xy2.003
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.005 0.401 0.000
y 0.401 9.777 0.000
z 0.000 0.000 5.976


<r2> (average value of r2) Å2
<r2> 123.025
(<r2>)1/2 11.092