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

using model chemistry: CCSD/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-238.501209
Energy at 298.15K 
HF Energy-237.930245
Nuclear repulsion energy76.407163
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/aug-cc-pVDZ
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 3106 2993 37.19      
2 A1 1524 1468 0.70      
3 A1 1109 1068 98.96      
4 A1 516 497 5.30      
5 A2 1266 1219 0.00      
6 B1 3188 3071 26.41      
7 B1 1176 1133 17.59      
8 B2 1453 1399 15.07      
9 B2 1099 1059 245.33      

Unscaled Zero Point Vibrational Energy (zpe) 7218.1 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 6953.9 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/aug-cc-pVDZ
ABC
1.60622 0.34644 0.30251

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.512
H2 -0.922 0.000 1.112
H3 0.922 0.000 1.112
F4 0.000 1.112 -0.294
F5 0.000 -1.112 -0.294

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.10011.10011.37331.3733
H21.10011.84462.01582.0158
H31.10011.84462.01582.0158
F41.37332.01582.01582.2231
F51.37332.01582.01582.2231

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 113.930 H2 C1 F4 108.672
H2 C1 F5 108.672 H3 C1 F4 108.672
H3 C1 F5 108.672 F4 C1 F5 108.075
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability