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

using model chemistry: CCSD/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 CCSD/6-311G*
 hartrees
Energy at 0K-238.517330
Energy at 298.15K 
HF Energy-237.962565
Nuclear repulsion energy77.310087
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 CCSD/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 3099 2955 47.04      
2 A1 1577 1504 2.64      
3 A1 1154 1100 111.93      
4 A1 542 517 6.09      
5 A2 1317 1256 0.00      
6 B1 3173 3025 53.60      
7 B1 1213 1157 25.34      
8 B2 1518 1447 41.08      
9 B2 1162 1108 228.24      

Unscaled Zero Point Vibrational Energy (zpe) 7377.5 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 7034.5 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 CCSD/6-311G*
ABC
1.66405 0.35280 0.30899

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.499
H2 -0.912 0.000 1.101
H3 0.912 0.000 1.101
F4 0.000 1.102 -0.289
F5 0.000 -1.102 -0.289

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.09291.09291.35431.3543
H21.09291.82481.99421.9942
H31.09291.82481.99421.9942
F41.35431.99421.99422.2031
F51.35431.99421.99422.2031

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 113.190 H2 C1 F4 108.680
H2 C1 F5 108.680 H3 C1 F4 108.680
H3 C1 F5 108.680 F4 C1 F5 108.855
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability