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All results from a given calculation for CCH2 (vinylidene)

using model chemistry: HSEh1PBE/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
2 1 yes C2V 3B2

State 1 (1A1)

Jump to S2C1
Vibrational Frequencies calculated at HSEh1PBE/6-311G**
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/6-311G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (3B2)

Jump to S1C1
Energy calculated at HSEh1PBE/6-311G**
 hartrees
Energy at 0K-77.117786
Energy at 298.15K-77.117861
HF Energy-77.117786
Nuclear repulsion energy23.649086
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 HSEh1PBE/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 3050 2929 4.64      
2 A1 1605 1541 3.91      
3 A1 1393 1338 3.45      
4 B1 808 776 15.10      
5 B2 3125 3001 5.87      
6 B2 987 948 4.11      

Unscaled Zero Point Vibrational Energy (zpe) 5484.1 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 5267.0 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 HSEh1PBE/6-311G**
ABC
9.57531 1.28737 1.13480

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.481
C2 0.000 0.000 0.830
H3 0.000 0.935 -1.047
H4 0.000 -0.935 -1.047

Atom - Atom Distances (Å)
  C1 C2 H3 H4
C11.31141.09271.0927
C21.31142.09732.0973
H31.09272.09731.8692
H41.09272.09731.8692

picture of vinylidene state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.252      
2 C -0.043      
3 H 0.148      
4 H 0.148      


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 -0.589 0.589
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.807 0.000 0.000
y 0.000 -11.935 0.000
z 0.000 0.000 -11.156
Traceless
 xyz
x -2.262 0.000 0.000
y 0.000 0.547 0.000
z 0.000 0.000 1.715
Polar
3z2-r23.431
x2-y2-1.872
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.039 0.000 0.000
y 0.000 2.292 0.000
z 0.000 0.000 4.193


<r2> (average value of r2) Å2
<r2> 17.148
(<r2>)1/2 4.141