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

using model chemistry: CCD/aug-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 CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-276.692070
Energy at 298.15K-276.694634
HF Energy-275.853691
Nuclear repulsion energy118.148703
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 CCD/aug-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 3230 3091 6.50      
2 A1 1822 1744 274.20      
3 A1 1433 1372 3.74      
4 A1 960 919 75.07      
5 A1 561 537 5.36      
6 A2 735 703 0.00      
7 B1 851 815 65.90      
8 B1 639 611 0.14      
9 B2 3335 3192 0.39      
10 B2 1368 1310 226.60      
11 B2 985 943 17.57      
12 B2 443 424 0.77      

Unscaled Zero Point Vibrational Energy (zpe) 8181.5 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 7829.7 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 CCD/aug-cc-pVTZ
ABC
0.36951 0.35006 0.17976

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.381
C2 0.000 0.000 0.064
H3 0.000 0.937 1.910
H4 0.000 -0.937 1.910
F5 0.000 1.074 -0.694
F6 0.000 -1.074 -0.694

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.31661.07581.07582.33632.3363
C21.31662.06992.06991.31481.3148
H31.07582.06991.87332.60763.2900
H41.07582.06991.87333.29002.6076
F52.33631.31482.60763.29002.1486
F62.33631.31483.29002.60762.1486

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 125.208 C1 C2 F6 125.208
C2 C1 H3 119.470 C2 C1 H4 119.470
H3 C1 H4 121.061 F5 C2 F6 109.584
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability