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

using model chemistry: CISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/3-21G
 hartrees
Energy at 0K-274.612506
Energy at 298.15K-274.614977
Nuclear repulsion energy111.734296
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 CISD/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3337 3142 7.15      
2 A1 1847 1738 16.29      
3 A1 1377 1296 9.29      
4 A1 1035 975 50.18      
5 A1 235 221 3.29      
6 A2 987 929 0.00      
7 A2 523 492 0.00      
8 B1 863 812 28.37      
9 B2 3306 3112 0.02      
10 B2 1500 1412 12.93      
11 B2 1172 1103 71.43      
12 B2 771 726 23.78      

Unscaled Zero Point Vibrational Energy (zpe) 8476.2 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 7978.6 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 CISD/3-21G
ABC
0.69252 0.18660 0.14699

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.659 0.586
C2 0.000 -0.659 0.586
F3 0.000 1.423 -0.558
F4 0.000 -1.423 -0.558
H5 0.000 1.222 1.504
H6 0.000 -1.222 1.504

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.31901.37452.37531.07692.0934
C21.31902.37531.37452.09341.0769
F31.37452.37532.84522.07153.3530
F42.37531.37452.84523.35302.0715
H51.07692.09342.07153.35302.4433
H62.09341.07693.35302.07152.4433

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 123.723 C1 C2 H6 121.468
C2 C1 F3 123.723 C2 C1 H5 121.468
F3 C1 H5 114.809 F4 C2 H6 114.809
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability