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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: PBE1PBE/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBE1PBE/6-311G*
 hartrees
Energy at 0K-2440.450720
Energy at 298.15K 
HF Energy-2440.450720
Nuclear repulsion energy82.433505
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 PBE1PBE/6-311G*
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 3115 2986 22.48 142.51 0.13 0.23
2 A1 1478 1417 4.15 5.79 0.48 0.65
3 A1 912 874 4.33 31.66 0.27 0.42
4 B1 968 928 67.49 0.41 0.75 0.86
5 B2 3219 3085 3.23 101.09 0.75 0.86
6 B2 941 902 10.95 4.62 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5316.2 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 5095.5 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 PBE1PBE/6-311G*
ABC
9.77456 0.41773 0.40061

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.385
Se2 0.000 0.000 0.360
H3 0.000 0.925 -1.958
H4 0.000 -0.925 -1.958

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.74421.08841.0884
Se21.74422.49552.4955
H31.08842.49551.8500
H41.08842.49551.8500

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.803 Se2 C1 H4 121.803
H3 C1 H4 116.395
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.533      
2 Se 0.015      
3 H 0.259      
4 H 0.259      


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 -1.573 1.573
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.029 0.000 0.000
y 0.000 -26.052 0.000
z 0.000 0.000 -20.916
Traceless
 xyz
x -1.545 0.000 0.000
y 0.000 -3.079 0.000
z 0.000 0.000 4.625
Polar
3z2-r29.249
x2-y21.023
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.847 0.000 0.000
y 0.000 3.589 0.000
z 0.000 0.000 7.216


<r2> (average value of r2) Å2
<r2> 40.268
(<r2>)1/2 6.346