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All results from a given calculation for CCH2 (vinylidene)

using model chemistry: HSEh1PBE/6-311G*

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/6-311G*
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (3B2)

Jump to S1C1
Energy calculated at HSEh1PBE/6-311G*
 hartrees
Energy at 0K-77.114158
Energy at 298.15K-77.114230
HF Energy-77.114158
Nuclear repulsion energy23.643494
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/6-311G*
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 3053 2929 6.89      
2 A1 1608 1543 4.11      
3 A1 1408 1351 3.04      
4 B1 796 764 15.82      
5 B2 3126 3000 9.07      
6 B2 1001 961 4.57      

Unscaled Zero Point Vibrational Energy (zpe) 5496.2 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 5274.2 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/6-311G*
ABC
9.59992 1.28599 1.13408

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.481
C2 0.000 0.000 0.831
H3 0.000 0.933 -1.050
H4 0.000 -0.933 -1.050

Atom - Atom Distances (Å)
  C1 C2 H3 H4
C11.31151.09311.0931
C21.31152.09942.0994
H31.09312.09941.8668
H41.09312.09941.8668

picture of vinylidene state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.465      
2 C -0.011      
3 H 0.238      
4 H 0.238      


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 -0.592 0.592
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.890 0.000 0.000
y 0.000 -11.922 0.000
z 0.000 0.000 -11.122
Traceless
 xyz
x -2.368 0.000 0.000
y 0.000 0.584 0.000
z 0.000 0.000 1.784
Polar
3z2-r23.568
x2-y2-1.968
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.986 0.000 0.000
y 0.000 2.264 0.000
z 0.000 0.000 4.167


<r2> (average value of r2) Å2
<r2> 17.163
(<r2>)1/2 4.143