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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: B3PW91/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/3-21G
 hartrees
Energy at 0K-2429.237138
Energy at 298.15K 
HF Energy-2429.237138
Nuclear repulsion energy81.349111
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 B3PW91/3-21G
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 3133 3011 12.51      
2 A1 1502 1443 3.37      
3 A1 883 849 4.32      
4 B1 1001 962 101.37      
5 B2 3233 3108 5.42      
6 B2 959 922 12.75      

Unscaled Zero Point Vibrational Energy (zpe) 5355.3 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 5147.6 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 B3PW91/3-21G
ABC
9.80296 0.40575 0.38962

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.406
Se2 0.000 0.000 0.365
H3 0.000 0.924 -1.981
H4 0.000 -0.924 -1.981

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.77111.08781.0878
Se21.77112.52102.5210
H31.08782.52101.8473
H41.08782.52101.8473

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.886 Se2 C1 H4 121.886
H3 C1 H4 116.227
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.768      
2 Se 0.246      
3 H 0.261      
4 H 0.261      


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 -1.445 1.445
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.650 0.000 0.000
y 0.000 -25.632 0.000
z 0.000 0.000 -21.385
Traceless
 xyz
x -1.142 0.000 0.000
y 0.000 -2.614 0.000
z 0.000 0.000 3.756
Polar
3z2-r27.511
x2-y20.981
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.725 0.000 0.000
y 0.000 2.380 0.000
z 0.000 0.000 6.609


<r2> (average value of r2) Å2
<r2> 40.866
(<r2>)1/2 6.393