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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-276.271489
Energy at 298.15K-276.274080
HF Energy-275.739312
Nuclear repulsion energy117.974707
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 CID/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 3329 3075 6.33      
2 A1 1902 1757 273.82      
3 A1 1485 1372 3.23      
4 A1 990 915 79.05      
5 A1 562 519 5.42      
6 A2 765 706 0.00      
7 B1 877 811 90.80      
8 B1 657 606 4.71      
9 B2 3432 3170 0.05      
10 B2 1433 1324 232.06      
11 B2 1019 941 12.80      
12 B2 452 418 1.29      

Unscaled Zero Point Vibrational Energy (zpe) 8451.4 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 7806.5 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 CID/6-31G*
ABC
0.36675 0.35059 0.17925

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.378
C2 0.000 0.000 0.066
H3 0.000 0.933 1.913
H4 0.000 -0.933 1.913
F5 0.000 1.079 -0.694
F6 0.000 -1.079 -0.694

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.31231.07541.07542.33572.3357
C21.31232.06972.06971.31921.3192
H31.07542.06971.86532.61113.2927
H41.07542.06971.86533.29272.6111
F52.33571.31922.61113.29272.1574
F62.33571.31923.29272.61112.1574

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 125.145 C1 C2 F6 125.145
C2 C1 H3 119.856 C2 C1 H4 119.856
H3 C1 H4 120.288 F5 C2 F6 109.711
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability