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All results from a given calculation for H2CSe (Selenoformaldehyde)

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 C2V 1A1
Energy calculated at B3PW91/6-31+G**
 hartrees
Energy at 0K-2438.630397
Energy at 298.15K 
HF Energy-2438.630397
Nuclear repulsion energy82.756980
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 A1 3117 2993 17.79      
2 A1 1478 1419 4.98      
3 A1 926 889 3.07      
4 B1 977 938 65.44      
5 B2 3219 3090 0.98      
6 B2 955 917 9.89      

Unscaled Zero Point Vibrational Energy (zpe) 5335.8 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 5122.9 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 B3PW91/6-31+G**
ABC
9.76991 0.42134 0.40392

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.378
Se2 0.000 0.000 0.358
H3 0.000 0.925 -1.953
H4 0.000 -0.925 -1.953

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.73591.08951.0895
Se21.73592.48952.4895
H31.08952.48951.8504
H41.08952.48951.8504

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.872 Se2 C1 H4 121.872
H3 C1 H4 116.256
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 C -0.284      
2 Se -0.083      
3 H 0.183      
4 H 0.183      


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 -1.597 1.597
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.084 0.000 0.000
y 0.000 -26.219 0.000
z 0.000 0.000 -21.086
Traceless
 xyz
x -1.431 0.000 0.000
y 0.000 -3.134 0.000
z 0.000 0.000 4.565
Polar
3z2-r29.130
x2-y21.135
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.367 0.000 0.000
y 0.000 4.398 0.000
z 0.000 0.000 7.513


<r2> (average value of r2) Å2
<r2> 40.162
(<r2>)1/2 6.337