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: PBE1PBE/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
Vibrational Frequencies calculated at PBE1PBE/6-31G**
Rotational Constants (cm-1) from geometry optimized at PBE1PBE/6-31G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (3B2)

Jump to S1C1
Energy calculated at PBE1PBE/6-31G**
 hartrees
Energy at 0K-77.090183
Energy at 298.15K-77.090257
HF Energy-77.090183
Nuclear repulsion energy23.580050
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 PBE1PBE/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3088 2943 4.01      
2 A1 1626 1549 3.96      
3 A1 1423 1356 1.99      
4 B1 798 761 16.63      
5 B2 3160 3012 7.70      
6 B2 1008 960 4.16      

Unscaled Zero Point Vibrational Energy (zpe) 5551.0 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 5290.6 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 PBE1PBE/6-31G**
ABC
9.58810 1.27753 1.12732

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.483
C2 0.000 0.000 0.833
H3 0.000 0.934 -1.053
H4 0.000 -0.934 -1.053

Atom - Atom Distances (Å)
  C1 C2 H3 H4
C11.31601.09421.0942
C21.31602.10462.1046
H31.09422.10461.8679
H41.09422.10461.8679

picture of vinylidene state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.397      
2 C 0.007      
3 H 0.195      
4 H 0.195      


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 -0.538 0.538
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.452 0.000 0.000
y 0.000 -11.660 0.000
z 0.000 0.000 -10.862
Traceless
 xyz
x -2.191 0.000 0.000
y 0.000 0.497 0.000
z 0.000 0.000 1.694
Polar
3z2-r23.388
x2-y2-1.792
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.542 0.000 0.000
y 0.000 2.122 0.000
z 0.000 0.000 3.872


<r2> (average value of r2) Å2
<r2> 17.015
(<r2>)1/2 4.125