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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: B97D3/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/cc-pV(T+d)Z
 hartrees
Energy at 0K-2442.079477
Energy at 298.15K 
HF Energy-2442.079477
Nuclear repulsion energy81.805705
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 B97D3/cc-pV(T+d)Z
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 3034 3034 25.98 164.02 0.11 0.20
2 A1 1427 1427 5.38 7.05 0.55 0.71
3 A1 861 861 3.69 30.08 0.22 0.36
4 B1 933 933 50.03 0.26 0.75 0.86
5 B2 3131 3131 4.06 107.04 0.75 0.86
6 B2 913 913 5.96 2.85 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5149.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5149.8 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 B97D3/cc-pV(T+d)Z
ABC
9.73914 0.41096 0.39432

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.397
Se2 0.000 0.000 0.362
H3 0.000 0.927 -1.971
H4 0.000 -0.927 -1.971

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.75931.08991.0899
Se21.75932.51042.5104
H31.08992.51041.8534
H41.08992.51041.8534

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.765 Se2 C1 H4 121.765
H3 C1 H4 116.470
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.276      
2 Se 0.000      
3 H 0.138      
4 H 0.138      


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 -1.529 1.529
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.835 0.000 0.000
y 0.000 -25.974 0.000
z 0.000 0.000 -21.202
Traceless
 xyz
x -1.247 0.000 0.000
y 0.000 -2.956 0.000
z 0.000 0.000 4.203
Polar
3z2-r28.406
x2-y21.139
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.462 0.000 0.000
y 0.000 4.188 0.000
z 0.000 0.000 7.678


<r2> (average value of r2) Å2
<r2> 40.651
(<r2>)1/2 6.376