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

using model chemistry: QCISD(T)/6-31G*

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(T)/6-31G*
 hartrees
Energy at 0K-238.389313
Energy at 298.15K 
HF Energy-237.894325
Nuclear repulsion energy76.666979
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(T)/6-31G*
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 3088 2962        
2 A1 1589 1524        
3 A1 1137 1091        
4 A1 518 497        
5 A2 1288 1236        
6 B1 3160 3031        
7 B1 1204 1155        
8 B2 1504 1442        
9 B2 1153 1106        

Unscaled Zero Point Vibrational Energy (zpe) 7320.4 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 7022.5 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 QCISD(T)/6-31G*
ABC
1.63430 0.34704 0.30355

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.505
H2 -0.912 0.000 1.112
H3 0.912 0.000 1.112
F4 0.000 1.111 -0.292
F5 0.000 -1.111 -0.292

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.09551.09551.36721.3672
H21.09551.82452.00902.0090
H31.09551.82452.00902.0090
F41.36722.00902.00902.2219
F51.36722.00902.00902.2219

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 112.762 H2 C1 F4 108.826
H2 C1 F5 108.826 H3 C1 F4 108.826
H3 C1 F5 108.826 F4 C1 F5 108.700
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability