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All results from a given calculation for CCH2 (vinylidene)

using model chemistry: BLYP/TZVP

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

State 2 (3B2)

Jump to S1C1
Energy calculated at BLYP/TZVP
 hartrees
Energy at 0K-77.184123
Energy at 298.15K-77.184074
HF Energy-77.184123
Nuclear repulsion energy23.508805
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 BLYP/TZVP
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 2930 2923 6.17      
2 A1 1535 1531 8.07      
3 A1 1362 1358 0.74      
4 B1 562 561 16.38      
5 B2 2988 2981 6.35      
6 B2 967 965 6.51      

Unscaled Zero Point Vibrational Energy (zpe) 5171.9 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 5159.0 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 BLYP/TZVP
ABC
9.46214 1.27233 1.12153

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/TZVP

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 0.835
H3 0.000 0.940 -1.055
H4 0.000 -0.940 -1.055

Atom - Atom Distances (Å)
  C1 C2 H3 H4
C11.31871.10001.1000
C21.31872.11082.1108
H31.10002.11081.8803
H41.10002.11081.8803

picture of vinylidene state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.250      
2 C -0.024      
3 H 0.137      
4 H 0.137      


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 -0.695 0.695
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.135 0.000 0.000
y 0.000 -12.292 0.000
z 0.000 0.000 -11.622
Traceless
 xyz
x -2.178 0.000 0.000
y 0.000 0.586 0.000
z 0.000 0.000 1.591
Polar
3z2-r23.183
x2-y2-1.843
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.434 0.000 0.000
y 0.000 2.648 0.000
z 0.000 0.000 4.773


<r2> (average value of r2) Å2
<r2> 17.502
(<r2>)1/2 4.184