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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at CBS-Q
 hartrees
Energy at 0K-276.735445
Energy at 298.15K-276.730549
HF Energy-275.714209
Nuclear repulsion energy112.368637
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 CBS-Q
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 3436 3436 0.00      
2 Ag 1954 1954 0.00      
3 Ag 1418 1418 0.00      
4 Ag 1254 1254 0.00      
5 Ag 602 602 0.00      
6 Au 1043 1043 59.27      
7 Au 380 380 11.04      
8 Bg 948 948 0.00      
9 Bu 3426 3426 11.74      
10 Bu 1415 1415 38.58      
11 Bu 1270 1270 363.07      
12 Bu 343 343 17.47      

Unscaled Zero Point Vibrational Energy (zpe) 8743.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8743.5 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 CBS-Q
ABC
1.91190 0.13288 0.12424

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.326 0.567 0.000
C2 0.326 -0.567 0.000
F3 0.326 1.720 0.000
F4 -0.326 -1.720 0.000
H5 -1.396 0.664 0.000
H6 1.396 -0.664 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.30831.32522.28681.07352.1166
C21.30832.28681.32522.11661.0735
F31.32522.28683.50142.02032.6125
F42.28681.32523.50142.61252.0203
H51.07352.11662.02032.61253.0908
H62.11661.07352.61252.02033.0908

picture of Ethene, 1,2-difluoro-, (E)- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 120.538 C1 C2 H6 125.119
C2 C1 F3 120.538 C2 C1 H5 125.119
F3 C1 H5 114.343 F4 C2 H6 114.343
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability