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

using model chemistry: MP2/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/LANL2DZ
 hartrees
Energy at 0K-238.202028
Energy at 298.15K-238.204744
HF Energy-237.883218
Nuclear repulsion energy73.496100
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 MP2/LANL2DZ
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 3147 3031 46.83 97.29 0.10 0.19
2 A1 1533 1476 0.50 7.10 0.73 0.84
3 A1 992 955 83.97 8.78 0.14 0.24
4 A1 452 436 9.09 3.09 0.66 0.80
5 A2 1212 1167 0.00 13.36 0.75 0.86
6 B1 3265 3144 28.84 32.70 0.75 0.86
7 B1 1127 1085 17.53 4.47 0.75 0.86
8 B2 1442 1389 19.18 3.55 0.75 0.86
9 B2 990 954 207.82 5.96 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7079.8 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 6818.6 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 MP2/LANL2DZ
ABC
1.51110 0.31718 0.27717

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.541
H2 -0.929 0.000 1.119
H3 0.929 0.000 1.119
F4 0.000 1.163 -0.305
F5 0.000 -1.163 -0.305

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.09431.09431.43831.4383
H21.09431.85892.06002.0600
H31.09431.85892.06002.0600
F41.43832.06002.06002.3263
F51.43832.06002.06002.3263

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 116.288 H2 C1 F4 108.087
H2 C1 F5 108.087 H3 C1 F4 108.087
H3 C1 F5 108.087 F4 C1 F5 107.936
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability