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All results from a given calculation for CCH2 (vinylidene)

using model chemistry: PBE1PBE/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 PBE1PBE/cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at PBE1PBE/cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (3B2)

Jump to S1C1
Energy calculated at PBE1PBE/cc-pVDZ
 hartrees
Energy at 0K-77.097414
Energy at 298.15K-77.097476
HF Energy-77.097414
Nuclear repulsion energy23.502457
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 PBE1PBE/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 3063 2945 2.44      
2 A1 1617 1555 4.43      
3 A1 1367 1315 3.14      
4 B1 782 751 11.39      
5 B2 3151 3030 2.92      
6 B2 974 936 3.30      

Unscaled Zero Point Vibrational Energy (zpe) 5477.0 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 5266.2 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 PBE1PBE/cc-pVDZ
ABC
9.40148 1.27334 1.12145

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/cc-pVDZ

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 0.943 -1.052
H4 0.000 -0.943 -1.052

Atom - Atom Distances (Å)
  C1 C2 H3 H4
C11.31901.10091.1009
C21.31902.10942.1094
H31.10092.10941.8864
H41.10092.10941.8864

picture of vinylidene state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.056      
2 C -0.103      
3 H 0.080      
4 H 0.080      


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 -0.582 0.582
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.673 0.000 0.000
y 0.000 -11.883 0.000
z 0.000 0.000 -11.086
Traceless
 xyz
x -2.188 0.000 0.000
y 0.000 0.496 0.000
z 0.000 0.000 1.692
Polar
3z2-r23.383
x2-y2-1.790
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.834 0.000 0.000
y 0.000 2.281 0.000
z 0.000 0.000 4.096


<r2> (average value of r2) Å2
<r2> 17.209
(<r2>)1/2 4.148