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All results from a given calculation for CCH2 (vinylidene)

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

State 2 (3B2)

Jump to S1C1
Energy calculated at ROHF/TZVP
 hartrees
Energy at 0K-76.759591
Energy at 298.15K-76.759700
HF Energy-76.759591
Nuclear repulsion energy23.443837
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/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 3217 3217 9.36      
2 A1 1583 1583 0.04      
3 A1 1401 1401 9.75      
4 B1 870 870 41.74      
5 B2 3300 3300 8.53      
6 B2 1083 1083 1.09      

Unscaled Zero Point Vibrational Energy (zpe) 5726.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5726.8 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/TZVP
ABC
9.83173 1.24753 1.10706

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.493
C2 0.000 0.000 0.843
H3 0.000 0.922 -1.052
H4 0.000 -0.922 -1.052

Atom - Atom Distances (Å)
  C1 C2 H3 H4
C11.33601.07891.0789
C21.33602.10822.1082
H31.07892.10821.8446
H41.07892.10821.8446

picture of vinylidene state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.194      
2 C -0.031      
3 H 0.113      
4 H 0.113      


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 -0.502 0.502
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.978 0.000 0.000
y 0.000 -12.055 0.000
z 0.000 0.000 -11.467
Traceless
 xyz
x -2.217 0.000 0.000
y 0.000 0.667 0.000
z 0.000 0.000 1.549
Polar
3z2-r23.099
x2-y2-1.923
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> 17.448
(<r2>)1/2 4.177