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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: wB97X-D/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/6-31G**
 hartrees
Energy at 0K-2438.643083
Energy at 298.15K 
HF Energy-2438.643083
Nuclear repulsion energy82.813994
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 wB97X-D/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 A1 3139 3139 17.31 132.83 0.12 0.21
2 A1 1492 1492 5.34 7.77 0.50 0.67
3 A1 944 944 4.87 32.75 0.27 0.42
4 B1 987 987 58.19 0.04 0.75 0.86
5 B2 3243 3243 2.36 98.64 0.75 0.86
6 B2 939 939 6.90 3.70 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5372.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5372.2 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 wB97X-D/6-31G**
ABC
9.79259 0.42188 0.40445

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.377
Se2 0.000 0.000 0.358
H3 0.000 0.924 -1.951
H4 0.000 -0.924 -1.951

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.73491.08811.0881
Se21.73492.48732.4873
H31.08812.48731.8483
H41.08812.48731.8483

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.859 Se2 C1 H4 121.859
H3 C1 H4 116.282
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.252      
2 Se -0.088      
3 H 0.170      
4 H 0.170      


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 -1.582 1.582
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.552 0.000 0.000
y 0.000 -25.645 0.000
z 0.000 0.000 -20.667
Traceless
 xyz
x -1.395 0.000 0.000
y 0.000 -3.035 0.000
z 0.000 0.000 4.431
Polar
3z2-r28.861
x2-y21.093
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.718 0.000 0.000
y 0.000 3.596 0.000
z 0.000 0.000 6.886


<r2> (average value of r2) Å2
<r2> 39.808
(<r2>)1/2 6.309