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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-31G*
 hartrees
Energy at 0K-2438.640904
Energy at 298.15K 
HF Energy-2438.640904
Nuclear repulsion energy82.267850
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 B3LYPultrafine/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 3119 2988 20.98 138.20 0.12 0.21
2 A1 1493 1430 8.90 10.07 0.48 0.65
3 A1 903 865 4.68 27.71 0.26 0.42
4 B1 965 925 54.42 0.00 0.75 0.86
5 B2 3213 3078 4.55 103.31 0.75 0.86
6 B2 925 886 7.81 4.61 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5308.3 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 5085.4 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 B3LYPultrafine/6-31G*
ABC
9.80209 0.41583 0.39891

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.387
Se2 0.000 0.000 0.360
H3 0.000 0.924 -1.965
H4 0.000 -0.924 -1.965

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.74761.08961.0896
Se21.74762.50232.5023
H31.08962.50231.8474
H41.08962.50231.8474

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 122.036 Se2 C1 H4 122.036
H3 C1 H4 115.928
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.305      
2 Se -0.077      
3 H 0.191      
4 H 0.191      


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 -1.561 1.561
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.567 0.000 0.000
y 0.000 -25.699 0.000
z 0.000 0.000 -20.765
Traceless
 xyz
x -1.335 0.000 0.000
y 0.000 -3.033 0.000
z 0.000 0.000 4.368
Polar
3z2-r28.737
x2-y21.132
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.667 0.000 0.000
y 0.000 3.569 0.000
z 0.000 0.000 6.801


<r2> (average value of r2) Å2
<r2> 40.180
(<r2>)1/2 6.339