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

using model chemistry: QCISD/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/6-31G*
 hartrees
Energy at 0K-238.380629
Energy at 298.15K-238.383468
HF Energy-237.894603
Nuclear repulsion energy76.777781
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/6-31G*
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 3107 2959 43.45      
2 A1 1598 1521 4.79      
3 A1 1147 1092 99.28      
4 A1 523 498 5.58      
5 A2 1297 1235 0.00      
6 B1 3178 3027 61.50      
7 B1 1212 1154 21.07      
8 B2 1513 1441 47.41      
9 B2 1165 1109 199.80      

Unscaled Zero Point Vibrational Energy (zpe) 7369.9 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 7018.4 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/6-31G*
ABC
1.63862 0.34816 0.30449

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.499
H2 -0.909 0.000 1.112
H3 0.909 0.000 1.112
F4 0.000 1.110 -0.290
F5 0.000 -1.110 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.09641.09641.36181.3618
H21.09641.81792.00592.0059
H31.09641.81792.00592.0059
F41.36182.00592.00592.2206
F51.36182.00592.00592.2206

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 111.991 H2 C1 F4 108.894
H2 C1 F5 108.894 H3 C1 F4 108.894
H3 C1 F5 108.894 F4 C1 F5 109.239
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability