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: ROHF/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
Energy calculated at ROHF/6-311G*
 hartrees
Energy at 0K-76.780688
Energy at 298.15K-76.780625
Nuclear repulsion energy24.027364
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 ROHF/6-311G*
Rotational Constants (cm-1) from geometry optimized at ROHF/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (3B2)

Jump to S1C1
Energy calculated at ROHF/6-311G*
 hartrees
Energy at 0K-76.749311
Energy at 298.15K-76.749413
HF Energy-76.749311
Nuclear repulsion energy23.391748
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 ROHF/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 3230 2764 12.78      
2 A1 1591 1361 0.00      
3 A1 1399 1197 9.95      
4 B1 849 727 40.22      
5 B2 3313 2834 15.18      
6 B2 1088 931 0.77      

Unscaled Zero Point Vibrational Energy (zpe) 5734.7 cm-1
Scaled (by 0.8556) Zero Point Vibrational Energy (zpe) 4906.6 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 ROHF/6-311G*
ABC
9.83507 1.24027 1.10138

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.494
C2 0.000 0.000 0.846
H3 0.000 0.922 -1.055
H4 0.000 -0.922 -1.055

Atom - Atom Distances (Å)
  C1 C2 H3 H4
C11.34001.07941.0794
C21.34002.11292.1129
H31.07942.11291.8443
H41.07942.11291.8443

picture of vinylidene state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.430      
2 C -0.032      
3 H 0.231      
4 H 0.231      


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 -0.509 0.509
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.933 0.000 0.000
y 0.000 -12.011 0.000
z 0.000 0.000 -11.356
Traceless
 xyz
x -2.250 0.000 0.000
y 0.000 0.634 0.000
z 0.000 0.000 1.616
Polar
3z2-r23.231
x2-y2-1.922
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 17.451
(<r2>)1/2 4.177