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

using model chemistry: QCISD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/aug-cc-pVTZ
 hartrees
Energy at 0K-238.700302
Energy at 298.15K 
HF Energy-237.999301
Nuclear repulsion energy77.375856
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 QCISD/aug-cc-pVTZ
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 3097 2980 38.22      
2 A1 1567 1508 0.49      
3 A1 1143 1100 99.47      
4 A1 537 517 5.39      
5 A2 1293 1245 0.00      
6 B1 3169 3050 27.45      
7 B1 1205 1159 17.52      
8 B2 1482 1427 16.15      
9 B2 1135 1092 246.17      

Unscaled Zero Point Vibrational Energy (zpe) 7313.3 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 7038.3 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 QCISD/aug-cc-pVTZ
ABC
1.64980 0.35506 0.31011

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.504
H2 -0.910 0.000 1.102
H3 0.910 0.000 1.102
F4 0.000 1.098 -0.290
F5 0.000 -1.098 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08861.08861.35521.3552
H21.08861.81941.99281.9928
H31.08861.81941.99281.9928
F41.35521.99281.99282.1960
F51.35521.99281.99282.1960

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 113.374 H2 C1 F4 108.777
H2 C1 F5 108.777 H3 C1 F4 108.777
H3 C1 F5 108.777 F4 C1 F5 108.240
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability