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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-238.560709
Energy at 298.15K-238.563565
HF Energy-237.962572
Nuclear repulsion energy77.247289
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/6-311G*
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 3140 2973 48.26 94.98 0.11 0.20
2 A1 1589 1505 2.40 6.73 0.75 0.86
3 A1 1147 1087 109.92 3.75 0.25 0.40
4 A1 538 510 5.60 1.95 0.71 0.83
5 A2 1324 1254 0.00 11.42 0.75 0.86
6 B1 3225 3055 51.51 42.50 0.75 0.86
7 B1 1219 1154 24.25 1.93 0.75 0.86
8 B2 1528 1447 38.59 5.00 0.75 0.86
9 B2 1147 1086 235.13 3.21 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7427.9 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 7035.0 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/6-311G*
ABC
1.67055 0.35127 0.30795

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.499
H2 -0.910 0.000 1.097
H3 0.910 0.000 1.097
F4 0.000 1.104 -0.288
F5 0.000 -1.104 -0.288

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08951.08951.35581.3558
H21.08951.82081.99171.9917
H31.08951.82081.99171.9917
F41.35581.99171.99172.2082
F51.35581.99171.99172.2082

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 113.367 H2 C1 F4 108.589
H2 C1 F5 108.589 H3 C1 F4 108.589
H3 C1 F5 108.589 F4 C1 F5 109.046
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability