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All results from a given calculation for CH2 (Methylene)

using model chemistry: PBEPBE/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 3B1
Energy calculated at PBEPBE/6-311+G(3df,2p)
 hartrees
Energy at 0K-39.103341
Energy at 298.15K-39.103138
HF Energy-39.103341
Nuclear repulsion energy6.114988
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/6-311+G(3df,2p)
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 3068 3043 0.40      
2 A1 1003 995 11.79      
3 B2 3306 3279 0.62      

Unscaled Zero Point Vibrational Energy (zpe) 3688.8 cm-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 3658.6 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 PBEPBE/6-311+G(3df,2p)
ABC
57.94621 8.28813 7.25101

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.103
H2 0.000 1.005 -0.308
H3 0.000 -1.005 -0.308

Atom - Atom Distances (Å)
  C1 H2 H3
C11.08521.0852
H21.08522.0091
H31.08522.0091

picture of Methylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 135.538
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.368      
2 H 0.184      
3 H 0.184      


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 -0.606 0.606
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -8.510 0.000 0.000
y 0.000 -5.940 0.000
z 0.000 0.000 -7.967
Traceless
 xyz
x -1.556 0.000 0.000
y 0.000 2.298 0.000
z 0.000 0.000 -0.742
Polar
3z2-r2-1.484
x2-y2-2.569
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.240 0.000 0.000
y 0.000 2.302 0.000
z 0.000 0.000 2.080


<r2> (average value of r2) Å2
<r2> 6.938
(<r2>)1/2 2.634