return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CCH2 (vinylidene)

using model chemistry: HF/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/6-311+G(3df,2p)
 hartrees
Energy at 0K-76.792799
Energy at 298.15K-76.792718
Nuclear repulsion energy24.100538
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 HF/6-311+G(3df,2p)
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 3271 2972 29.75      
2 A1 1816 1650 69.98      
3 A1 1353 1229 14.98      
4 B1 915 831 80.75      
5 B2 3359 3052 7.54      
6 B2 524 477 16.44      

Unscaled Zero Point Vibrational Energy (zpe) 5619.4 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 5105.8 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 HF/6-311+G(3df,2p)
ABC
9.60167 1.34800 1.18205

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.474
C2 0.000 0.000 0.811
H3 0.000 0.933 -1.011
H4 0.000 -0.933 -1.011

Atom - Atom Distances (Å)
  C1 C2 H3 H4
C11.28591.07631.0763
C21.28592.04722.0472
H31.07632.04721.8666
H41.07632.04721.8666

picture of vinylidene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C2 C1 H3 119.878 C2 C1 H4 119.878
H3 C1 H4 120.245
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.037      
2 C -0.369      
3 H 0.166      
4 H 0.166      


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 -2.389 2.389
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.681 0.000 0.000
y 0.000 -10.514 0.000
z 0.000 0.000 -14.429
Traceless
 xyz
x -2.209 0.000 0.000
y 0.000 4.041 0.000
z 0.000 0.000 -1.832
Polar
3z2-r2-3.664
x2-y2-4.167
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.905 0.000 0.000
y 0.000 3.058 0.000
z 0.000 0.000 4.306


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000