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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: B3LYP/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/LANL2DZ
 hartrees
Energy at 0K-48.483000
Energy at 298.15K 
HF Energy-48.483000
Nuclear repulsion energy19.239401
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 B3LYP/LANL2DZ
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 3126 3005 17.46 150.62 0.12 0.22
2 A1 1478 1421 0.70 4.12 0.47 0.64
3 A1 839 806 3.44 30.15 0.36 0.53
4 B1 986 947 100.70 3.07 0.75 0.86
5 B2 3241 3115 18.08 82.92 0.75 0.86
6 B2 953 916 14.57 3.51 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5310.7 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 5104.6 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 B3LYP/LANL2DZ
ABC
9.78269 0.39686 0.38139

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.423
Se2 0.000 0.000 0.369
H3 0.000 0.925 -2.001
H4 0.000 -0.925 -2.001

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.79131.09071.0907
Se21.79132.54382.5438
H31.09072.54381.8492
H41.09072.54381.8492

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 122.035 Se2 C1 H4 122.035
H3 C1 H4 115.931
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.588      
2 Se 0.077      
3 H 0.255      
4 H 0.255      


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 -1.614 1.614
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.531 0.000 0.000
y 0.000 -22.394 0.000
z 0.000 0.000 -17.441
Traceless
 xyz
x -1.614 0.000 0.000
y 0.000 -2.907 0.000
z 0.000 0.000 4.521
Polar
3z2-r29.042
x2-y20.862
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.483 0.000 0.000
y 0.000 1.926 0.000
z 0.000 0.000 7.259


<r2> (average value of r2) Å2
<r2> 35.453
(<r2>)1/2 5.954