return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: BLYP/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 BLYP/6-31+G**
 hartrees
Energy at 0K-2438.663536
Energy at 298.15K 
HF Energy-2438.663536
Nuclear repulsion energy81.628885
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 BLYP/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 3022 3006 22.16 129.82 0.14 0.25
2 A1 1438 1431 7.55 6.81 0.75 0.85
3 A1 861 857 2.03 37.11 0.17 0.30
4 B1 933 928 61.91 0.30 0.75 0.86
5 B2 3116 3099 2.69 117.17 0.75 0.86
6 B2 925 920 10.85 1.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5147.3 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 5120.0 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 BLYP/6-31+G**
ABC
9.65302 0.40937 0.39271

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.399
Se2 0.000 0.000 0.363
H3 0.000 0.931 -1.978
H4 0.000 -0.931 -1.978

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.76191.09641.0964
Se21.76192.51952.5195
H31.09642.51951.8616
H41.09642.51951.8616

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.900 Se2 C1 H4 121.900
H3 C1 H4 116.199
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.269      
2 Se -0.062      
3 H 0.166      
4 H 0.166      


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 -1.510 1.510
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.397 0.000 0.000
y 0.000 -26.716 0.000
z 0.000 0.000 -21.589
Traceless
 xyz
x -1.244 0.000 0.000
y 0.000 -3.223 0.000
z 0.000 0.000 4.468
Polar
3z2-r28.935
x2-y21.319
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.520 0.000 0.000
y 0.000 4.778 0.000
z 0.000 0.000 7.823


<r2> (average value of r2) Å2
<r2> 41.126
(<r2>)1/2 6.413