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All results from a given calculation for CCH2 (vinylidene)

using model chemistry: M06-2X/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 M06-2X/6-31+G**
Rotational Constants (cm-1) from geometry optimized at M06-2X/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (3B2)

Jump to S1C1
Energy calculated at M06-2X/6-31+G**
 hartrees
Energy at 0K-77.156961
Energy at 298.15K-77.157047
HF Energy-77.156961
Nuclear repulsion energy23.610176
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 M06-2X/6-31+G**
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 3077 2930 2.30      
2 A1 1639 1561 1.90      
3 A1 1411 1343 2.95      
4 B1 839 799 16.64      
5 B2 3157 3006 2.87      
6 B2 999 951 4.66      

Unscaled Zero Point Vibrational Energy (zpe) 5560.9 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 5295.1 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 M06-2X/6-31+G**
ABC
9.55685 1.28221 1.13053

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**

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 0.832
H3 0.000 0.935 -1.047
H4 0.000 -0.935 -1.047

Atom - Atom Distances (Å)
  C1 C2 H3 H4
C11.31491.09231.0923
C21.31492.09882.0988
H31.09232.09881.8710
H41.09232.09881.8710

picture of vinylidene state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.305      
2 C -0.034      
3 H 0.170      
4 H 0.170      


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 -0.642 0.642
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.223 0.000 0.000
y 0.000 -12.182 0.000
z 0.000 0.000 -11.433
Traceless
 xyz
x -2.415 0.000 0.000
y 0.000 0.645 0.000
z 0.000 0.000 1.770
Polar
3z2-r23.540
x2-y2-2.040
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.633 0.000 0.000
y 0.000 2.500 0.000
z 0.000 0.000 4.391


<r2> (average value of r2) Å2
<r2> 17.372
(<r2>)1/2 4.168