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All results from a given calculation for CCH2 (vinylidene)

using model chemistry: HSEh1PBE/STO-3G

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/STO-3G
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/STO-3G
See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/STO-3G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (3B2)

Jump to S1C1
Energy calculated at HSEh1PBE/STO-3G
 hartrees
Energy at 0K-76.137034
Energy at 298.15K-76.137101
HF Energy-76.137034
Nuclear repulsion energy23.445364
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/STO-3G
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 3333 2944 13.43      
2 A1 1722 1521 0.05      
3 A1 1556 1374 1.55      
4 B1 876 774 15.35      
5 B2 3465 3060 0.07      
6 B2 1096 968 2.66      

Unscaled Zero Point Vibrational Energy (zpe) 6023.9 cm-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 5319.7 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/STO-3G
ABC
9.63643 1.25918 1.11366

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.482
C2 0.000 0.000 0.839
H3 0.000 0.932 -1.071
H4 0.000 -0.932 -1.071

Atom - Atom Distances (Å)
  C1 C2 H3 H4
C11.32191.10201.1020
C21.32192.12562.1256
H31.10202.12561.8632
H41.10202.12561.8632

picture of vinylidene state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.201      
2 C 0.030      
3 H 0.086      
4 H 0.086      


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 0.064 0.064
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.750 0.000 0.000
y 0.000 -10.679 0.000
z 0.000 0.000 -9.800
Traceless
 xyz
x -1.510 0.000 0.000
y 0.000 0.095 0.000
z 0.000 0.000 1.414
Polar
3z2-r22.828
x2-y2-1.070
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.494 0.000 0.000
y 0.000 1.044 0.000
z 0.000 0.000 2.056


<r2> (average value of r2) Å2
<r2> 16.365
(<r2>)1/2 4.045