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

using model chemistry: QCISD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at QCISD/6-31G**
 hartrees
Energy at 0K-276.350108
Energy at 298.15K-276.352377
HF Energy-275.723755
Nuclear repulsion energy110.478543
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 QCISD/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3321 3126 0.00      
2 Ag 1804 1698 0.00      
3 Ag 1331 1253 0.00      
4 Ag 1177 1108 0.00      
5 Ag 557 524 0.00      
6 Au 925 870 52.35      
7 Au 341 321 7.30      
8 Bg 789 742 0.00      
9 Bu 3312 3118 11.39      
10 Bu 1338 1260 30.86      
11 Bu 1204 1133 238.07      
12 Bu 315 296 14.06      

Unscaled Zero Point Vibrational Energy (zpe) 8205.9 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 7725.1 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 QCISD/6-31G**
ABC
1.89637 0.13281 0.12412

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.337 0.573 0.000
C2 0.337 -0.573 0.000
F3 0.337 1.747 0.000
F4 -0.337 -1.747 0.000
H5 -1.412 0.666 0.000
H6 1.412 -0.666 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32941.35382.32021.07872.1430
C21.32942.32021.35382.14301.0787
F31.35382.32023.55882.05592.6416
F42.32021.35383.55882.64162.0559
H51.07872.14302.05592.64163.1217
H62.14301.07872.64162.05593.1217

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 119.693 C1 C2 H6 125.398
C2 C1 F3 119.693 C2 C1 H5 125.398
F3 C1 H5 114.909 F4 C2 H6 114.909
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability