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

using model chemistry: MP2=FULL/cc-pVQZ

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=FULL/cc-pVQZ
 hartrees
Energy at 0K-238.837208
Energy at 298.15K-238.840062
HF Energy-238.015050
Nuclear repulsion energy77.581463
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=FULL/cc-pVQZ
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 3135 3001 39.62 105.47 0.07 0.14
2 A1 1573 1506 0.47 3.31 0.71 0.83
3 A1 1144 1095 98.13 4.53 0.18 0.30
4 A1 538 515 4.90 1.32 0.62 0.76
5 A2 1306 1250 0.00 4.71 0.75 0.86
6 B1 3218 3080 28.12 37.22 0.75 0.86
7 B1 1213 1161 17.74 1.08 0.75 0.86
8 B2 1491 1427 14.24 1.18 0.75 0.86
9 B2 1129 1080 242.13 2.61 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7373.8 cm-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 7057.5 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=FULL/cc-pVQZ
ABC
1.67165 0.35561 0.31106

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.500
H2 -0.904 0.000 1.096
H3 0.904 0.000 1.096
F4 0.000 1.097 -0.288
F5 0.000 -1.097 -0.288

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08291.08291.35121.3512
H21.08291.80831.98461.9846
H31.08291.80831.98461.9846
F41.35121.98461.98462.1948
F51.35121.98461.98462.1948

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 113.208 H2 C1 F4 108.733
H2 C1 F5 108.733 H3 C1 F4 108.733
H3 C1 F5 108.733 F4 C1 F5 108.610
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability