return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CCH2 (vinylidene)

using model chemistry: ROHF/6-31G**

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
Energy calculated at ROHF/6-31G**
 hartrees
Energy at 0K-76.767364
Energy at 298.15K-76.767297
Nuclear repulsion energy23.998273
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 ROHF/6-31G**
Rotational Constants (cm-1) from geometry optimized at ROHF/6-31G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (3B2)

Jump to S1C1
Energy calculated at ROHF/6-31G**
 hartrees
Energy at 0K-76.738111
Energy at 298.15K-76.738213
HF Energy-76.738111
Nuclear repulsion energy23.363725
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 ROHF/6-31G**
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 3242 2771 9.76      
2 A1 1597 1364 0.10      
3 A1 1408 1203 9.21      
4 B1 851 728 36.60      
5 B2 3326 2843 13.00      
6 B2 1087 929 0.51      

Unscaled Zero Point Vibrational Energy (zpe) 5755.7 cm-1
Scaled (by 0.8546) Zero Point Vibrational Energy (zpe) 4918.8 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 ROHF/6-31G**
ABC
9.82930 1.23651 1.09834

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.495
C2 0.000 0.000 0.847
H3 0.000 0.922 -1.056
H4 0.000 -0.922 -1.056

Atom - Atom Distances (Å)
  C1 C2 H3 H4
C11.34231.07961.0796
C21.34232.11502.1150
H31.07962.11501.8448
H41.07962.11501.8448

picture of vinylidene state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.260      
2 C -0.021      
3 H 0.141      
4 H 0.141      


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 -0.462 0.462
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.549 0.000 0.000
y 0.000 -11.840 0.000
z 0.000 0.000 -11.204
Traceless
 xyz
x -2.027 0.000 0.000
y 0.000 0.536 0.000
z 0.000 0.000 1.490
Polar
3z2-r22.981
x2-y2-1.708
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 17.328
(<r2>)1/2 4.163