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All results from a given calculation for CCH2 (vinylidene)

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

State 2 (3B2)

Jump to S1C1
Energy calculated at PBEPBE/aug-cc-pVDZ
 hartrees
Energy at 0K-77.091415
Energy at 298.15K-77.091430
HF Energy-77.091415
Nuclear repulsion energy23.356105
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 PBEPBE/aug-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 2957 2939 5.45      
2 A1 1558 1549 6.18      
3 A1 1329 1321 1.61      
4 B1 685 681 0.45      
5 B2 3036 3017 3.89      
6 B2 946 940 3.13      

Unscaled Zero Point Vibrational Energy (zpe) 5255.1 cm-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 5223.0 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 PBEPBE/aug-cc-pVDZ
ABC
9.27717 1.25767 1.10753

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.487
C2 0.000 0.000 0.840
H3 0.000 0.949 -1.058
H4 0.000 -0.949 -1.058

Atom - Atom Distances (Å)
  C1 C2 H3 H4
C11.32751.10751.1075
C21.32752.12192.1219
H31.10752.12191.8989
H41.10752.12191.8989

picture of vinylidene state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.801      
2 C -0.321      
3 H -0.240      
4 H -0.240      


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 -0.703 0.703
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.141 0.000 0.000
y 0.000 -12.306 0.000
z 0.000 0.000 -11.662
Traceless
 xyz
x -2.157 0.000 0.000
y 0.000 0.596 0.000
z 0.000 0.000 1.562
Polar
3z2-r23.123
x2-y2-1.835
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.698 0.000 0.000
y 0.000 3.416 0.000
z 0.000 0.000 4.991


<r2> (average value of r2) Å2
<r2> 17.633
(<r2>)1/2 4.199