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: HSEh1PBE/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 HSEh1PBE/6-31G*
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (3B2)

Jump to S1C1
Energy calculated at HSEh1PBE/6-31G*
 hartrees
Energy at 0K-77.097475
Energy at 298.15K-77.097546
HF Energy-77.097475
Nuclear repulsion energy23.581942
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/6-31G*
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 3086 2935 4.31      
2 A1 1623 1544 4.15      
3 A1 1423 1354 1.89      
4 B1 795 756 15.38      
5 B2 3158 3003 8.35      
6 B2 1008 958 4.10      

Unscaled Zero Point Vibrational Energy (zpe) 5546.7 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 5274.9 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/6-31G*
ABC
9.59335 1.27762 1.12747

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/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
C11.31591.09401.0940
C21.31592.10462.1046
H31.09402.10461.8674
H41.09402.10461.8674

picture of vinylidene state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.391      
2 C 0.006      
3 H 0.192      
4 H 0.192      


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 -0.534 0.534
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.441 0.000 0.000
y 0.000 -11.660 0.000
z 0.000 0.000 -10.863
Traceless
 xyz
x -2.179 0.000 0.000
y 0.000 0.492 0.000
z 0.000 0.000 1.687
Polar
3z2-r23.374
x2-y2-1.781
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.550 0.000 0.000
y 0.000 2.125 0.000
z 0.000 0.000 3.875


<r2> (average value of r2) Å2
<r2> 17.012
(<r2>)1/2 4.125