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All results from a given calculation for CH2CF2 (Ethene, 1,1-difluoro-)

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-276.722007
Energy at 298.15K-276.724577
HF Energy-275.850173
Nuclear repulsion energy118.235754
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 MP2=FULL/cc-pVTZ
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 3274 3109 8.35      
2 A1 1799 1708 284.54      
3 A1 1437 1364 3.35      
4 A1 956 908 66.94      
5 A1 564 535 4.84      
6 A2 737 700 0.00      
7 B1 843 800 76.04      
8 B1 656 623 0.43      
9 B2 3367 3197 1.48      
10 B2 1356 1287 228.11      
11 B2 976 927 16.18      
12 B2 444 422 1.02      

Unscaled Zero Point Vibrational Energy (zpe) 8205.0 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7789.9 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 MP2=FULL/cc-pVTZ
ABC
0.36871 0.35153 0.17996

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.370
C2 0.000 0.000 0.050
H3 0.000 0.931 1.889
H4 0.000 -0.931 1.889
F5 0.000 1.079 -0.683
F6 0.000 -1.079 -0.683

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.31981.06581.06582.31942.3194
C21.31982.06132.06131.30481.3048
H31.06582.06131.86132.57663.2646
H41.06582.06131.86133.26462.5766
F52.31941.30482.57663.26462.1589
F62.31941.30483.26462.57662.1589

picture of Ethene, 1,1-difluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 124.183 C1 C2 F6 124.183
C2 C1 H3 119.166 C2 C1 H4 119.166
H3 C1 H4 121.668 F5 C2 F6 111.635
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability