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All results from a given calculation for CCH2 (vinylidene)

using model chemistry: HSEh1PBE/6-31+G**

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

State 2 (3B2)

Jump to S1C1
Energy calculated at HSEh1PBE/6-31+G**
 hartrees
Energy at 0K-77.105779
Energy at 298.15K 
HF Energy-77.105779
Nuclear repulsion energy23.568392
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/6-31+G**
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/6-31+G**
ABC
9.54949 1.27670 1.12614

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.484
C2 0.000 0.000 0.834
H3 0.000 0.936 -1.049
H4 0.000 -0.936 -1.049

Atom - Atom Distances (Å)
  C1 C2 H3 H4
C11.31771.09331.0933
C21.31772.10272.1027
H31.09332.10271.8717
H41.09332.10271.8717

picture of vinylidene state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.308      
2 C -0.045      
3 H 0.177      
4 H 0.177      


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 -0.650 0.650
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.146 0.000 0.000
y 0.000 -12.117 0.000
z 0.000 0.000 -11.373
Traceless
 xyz
x -2.401 0.000 0.000
y 0.000 0.643 0.000
z 0.000 0.000 1.759
Polar
3z2-r23.517
x2-y2-2.029
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.713 0.000 0.000
y 0.000 2.508 0.000
z 0.000 0.000 4.476


<r2> (average value of r2) Å2
<r2> 17.365
(<r2>)1/2 4.167