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

using model chemistry: MP3/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/cc-pV(T+d)Z
 hartrees
Energy at 0K-238.672873
Energy at 298.15K 
HF Energy-237.995601
Nuclear repulsion energy77.779755
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 MP3/cc-pV(T+d)Z
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3121 3121 42.56      
2 A1 1580 1580 1.48      
3 A1 1176 1176 104.88      
4 A1 551 551 5.75      
5 A2 1318 1318 0.00      
6 B1 3193 3193 39.44      
7 B1 1221 1221 21.95      
8 B2 1510 1510 24.81      
9 B2 1185 1185 225.78      

Unscaled Zero Point Vibrational Energy (zpe) 7427.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7427.6 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 MP3/cc-pV(T+d)Z
ABC
1.67364 0.35819 0.31310

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.498
H2 -0.904 0.000 1.101
H3 0.904 0.000 1.101
F4 0.000 1.093 -0.288
F5 0.000 -1.093 -0.288

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08651.08651.34651.3465
H21.08651.80811.98531.9853
H31.08651.80811.98531.9853
F41.34651.98531.98532.1866
F51.34651.98531.98532.1866

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 112.614 H2 C1 F4 108.895
H2 C1 F5 108.895 H3 C1 F4 108.895
H3 C1 F5 108.895 F4 C1 F5 108.571
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability