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All results from a given calculation for H2CSe (Selenoformaldehyde)

using model chemistry: B3LYPultrafine/TZVP

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/TZVP
 hartrees
Energy at 0K-2440.868508
Energy at 298.15K 
HF Energy-2440.868508
Nuclear repulsion energy82.041512
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/TZVP
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 3098 2985 17.10 157.72 0.14 0.24
2 A1 1469 1415 3.65 5.54 0.59 0.74
3 A1 882 849 3.76 31.41 0.28 0.44
4 B1 970 935 61.74 0.64 0.75 0.86
5 B2 3196 3079 2.14 110.84 0.75 0.86
6 B2 936 902 8.37 2.12 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5275.4 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 5082.4 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/TZVP
ABC
9.81740 0.41325 0.39656

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.393
Se2 0.000 0.000 0.361
H3 0.000 0.923 -1.965
H4 0.000 -0.923 -1.965

Atom - Atom Distances (Å)
  C1 Se2 H3 H4
C11.75451.08581.0858
Se21.75452.50282.5028
H31.08582.50281.8460
H41.08582.50281.8460

picture of Selenoformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se2 C1 H3 121.783 Se2 C1 H4 121.783
H3 C1 H4 116.433
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.326      
2 Se 0.016      
3 H 0.155      
4 H 0.155      


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 -1.518 1.518
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.098 0.000 0.000
y 0.000 -26.257 0.000
z 0.000 0.000 -21.346
Traceless
 xyz
x -1.296 0.000 0.000
y 0.000 -3.035 0.000
z 0.000 0.000 4.332
Polar
3z2-r28.663
x2-y21.159
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.076 0.000 0.000
y 0.000 3.606 0.000
z 0.000 0.000 7.797


<r2> (average value of r2) Å2
<r2> 40.647
(<r2>)1/2 6.376