return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2F2 (Methane, difluoro-)

using model chemistry: BLYP/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/6-31G*
 hartrees
Energy at 0K-238.932345
Energy at 298.15K-238.935125
HF Energy-238.932345
Nuclear repulsion energy76.010551
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 BLYP/6-31G*
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 2933 55.82 104.80 0.12 0.21
2 A1 1520 1508 3.86 9.80 0.73 0.85
3 A1 1074 1065 87.13 4.81 0.23 0.37
4 A1 496 492 3.11 2.08 0.73 0.85
5 A2 1228 1218 0.00 15.75 0.75 0.86
6 B1 3014 2989 82.61 53.00 0.75 0.86
7 B1 1157 1148 16.64 3.27 0.75 0.86
8 B2 1455 1443 42.68 6.61 0.75 0.86
9 B2 1060 1051 201.37 3.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6979.9 cm-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 6923.4 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 BLYP/6-31G*
ABC
1.62549 0.33934 0.29755

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.504
H2 -0.917 0.000 1.120
H3 0.917 0.000 1.120
F4 0.000 1.124 -0.292
F5 0.000 -1.124 -0.292

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.10481.10481.37741.3774
H21.10481.83472.02452.0245
H31.10481.83472.02452.0245
F41.37742.02452.02452.2475
F51.37742.02452.02452.2475

picture of Methane, difluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 112.264 H2 C1 F4 108.800
H2 C1 F5 108.800 H3 C1 F4 108.800
H3 C1 F5 108.800 F4 C1 F5 109.341
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.271      
2 H 0.119      
3 H 0.119      
4 F -0.255      
5 F -0.255      


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 1.604 1.604
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.176 0.000 0.000
y 0.000 -18.116 0.000
z 0.000 0.000 -14.996
Traceless
 xyz
x 1.380 0.000 0.000
y 0.000 -3.030 0.000
z 0.000 0.000 1.650
Polar
3z2-r23.301
x2-y22.940
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.002 0.000 0.000
y 0.000 2.079 0.000
z 0.000 0.000 2.014


<r2> (average value of r2) Å2
<r2> 40.038
(<r2>)1/2 6.328