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

using model chemistry: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-276.365772
Energy at 298.15K-276.368045
HF Energy-275.737864
Nuclear repulsion energy110.387558
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 CCD/6-31+G**
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 3334 3142 0.00      
2 Ag 1802 1698 0.00      
3 Ag 1337 1260 0.00      
4 Ag 1162 1095 0.00      
5 Ag 556 524 0.00      
6 Au 912 859 74.73      
7 Au 336 317 6.68      
8 Bg 809 762 0.00      
9 Bu 3325 3134 11.39      
10 Bu 1327 1251 23.90      
11 Bu 1189 1120 289.42      
12 Bu 320 301 16.34      

Unscaled Zero Point Vibrational Energy (zpe) 8204.5 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 7731.1 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 CCD/6-31+G**
ABC
1.88468 0.13280 0.12406

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.339 0.571 0.000
C2 0.339 -0.571 0.000
F3 0.339 1.747 0.000
F4 -0.339 -1.747 0.000
H5 -1.412 0.674 0.000
H6 1.412 -0.674 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32791.35752.31831.07822.1483
C21.32792.31831.35752.14831.0782
F31.35752.31833.55972.05382.6483
F42.31831.35753.55972.64832.0538
H51.07822.14832.05382.64833.1292
H62.14831.07822.64832.05383.1292

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 119.368 C1 C2 H6 126.156
C2 C1 F3 119.368 C2 C1 H5 126.156
F3 C1 H5 114.476 F4 C2 H6 114.476
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability