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All results from a given calculation for C2H2F2 (Ethene, 1,2-difluoro-, (Z)-)

using model chemistry: CCSD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/6-311G**
 hartrees
Energy at 0K-276.496162
Energy at 298.15K-276.498583
Nuclear repulsion energy113.578803
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 CCSD/6-311G**
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 3280 3280 10.14      
2 A1 1800 1800 45.23      
3 A1 1307 1307 35.00      
4 A1 1039 1039 66.16      
5 A1 237 237 2.79      
6 A2 867 867 0.00      
7 A2 508 508 0.00      
8 B1 802 802 34.73      
9 B2 3255 3255 1.46      
10 B2 1421 1421 38.37      
11 B2 1171 1171 107.37      
12 B2 782 782 31.81      

Unscaled Zero Point Vibrational Energy (zpe) 8234.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8234.1 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 CCSD/6-311G**
ABC
0.71048 0.19487 0.15292

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.665 0.577
C2 0.000 -0.665 0.577
F3 0.000 1.384 -0.550
F4 0.000 -1.384 -0.550
H5 0.000 1.247 1.490
H6 0.000 -1.247 1.490

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32991.33732.33861.08262.1189
C21.32992.33861.33732.11891.0826
F31.33732.33862.76762.04493.3295
F42.33861.33732.76763.32952.0449
H51.08262.11892.04493.32952.4947
H62.11891.08263.32952.04492.4947

picture of Ethene, 1,2-difluoro-, (Z)- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 122.515 C1 C2 H6 122.544
C2 C1 F3 122.515 C2 C1 H5 122.544
F3 C1 H5 114.940 F4 C2 H6 114.940
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability