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All results from a given calculation for CCH2 (vinylidene)

using model chemistry: B3LYPultrafine/cc-pVDZ

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 B3LYPultrafine/cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at B3LYPultrafine/cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (3B2)

Jump to S1C1
Energy calculated at B3LYPultrafine/cc-pVDZ
 hartrees
Energy at 0K-77.193804
Energy at 298.15K-77.193831
HF Energy-77.193804
Nuclear repulsion energy23.462895
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 B3LYPultrafine/cc-pVDZ
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 3022 2931 3.14      
2 A1 1590 1542 6.58      
3 A1 1365 1324 1.81      
4 B1 693 672 0.01      
5 B2 3102 3009 4.97      
6 B2 975 946 3.11      

Unscaled Zero Point Vibrational Energy (zpe) 5373.8 cm-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 5212.6 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 B3LYPultrafine/cc-pVDZ
ABC
9.37981 1.26869 1.11753

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.485
C2 0.000 0.000 0.836
H3 0.000 0.944 -1.054
H4 0.000 -0.944 -1.054

Atom - Atom Distances (Å)
  C1 C2 H3 H4
C11.32141.10241.1024
C21.32142.11302.1130
H31.10242.11301.8885
H41.10242.11301.8885

picture of vinylidene state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.000      
2 C -0.113      
3 H 0.056      
4 H 0.056      


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 -0.604 0.604
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.630 0.000 0.000
y 0.000 -11.938 0.000
z 0.000 0.000 -11.178
Traceless
 xyz
x -2.072 0.000 0.000
y 0.000 0.466 0.000
z 0.000 0.000 1.606
Polar
3z2-r23.212
x2-y2-1.692
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.107 0.000 0.000
y 0.000 2.317 0.000
z 0.000 0.000 4.154


<r2> (average value of r2) Å2
<r2> 17.263
(<r2>)1/2 4.155