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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: B2PLYP/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 B2PLYP/6-31G*
 hartrees
Energy at 0K-2438.104709
Energy at 298.15K 
HF Energy-2438.021802
Nuclear repulsion energy82.136910
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 B2PLYP/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 3153 2993 18.73 133.41 0.12 0.21
2 A1 1508 1432 8.99 11.50 0.46 0.63
3 A1 894 848 3.11 22.91 0.26 0.42
4 B1 968 919 54.76 0.01 0.75 0.86
5 B2 3252 3087 3.49 98.82 0.75 0.86
6 B2 936 888 7.47 4.59 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5355.0 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 5083.0 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 B2PLYP/6-31G*
ABC
9.80242 0.41437 0.39756

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.391
Se2 0.000 0.000 0.361
H3 0.000 0.924 -1.965
H4 0.000 -0.924 -1.965

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.75161.08751.0875
Se21.75162.50222.5022
H31.08752.50221.8474
H41.08752.50221.8474

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.853 Se2 C1 H4 121.853
H3 C1 H4 116.294
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.312      
2 Se -0.078      
3 H 0.195      
4 H 0.195      


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 -1.596 1.596
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.676 0.000 0.000
y 0.000 -25.864 0.000
z 0.000 0.000 -20.958
Traceless
 xyz
x -1.265 0.000 0.000
y 0.000 -3.047 0.000
z 0.000 0.000 4.312
Polar
3z2-r28.623
x2-y21.188
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.646 0.000 0.000
y 0.000 3.539 0.000
z 0.000 0.000 6.685


<r2> (average value of r2) Å2
<r2> 40.337
(<r2>)1/2 6.351