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

using model chemistry: CCD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-31G*
 hartrees
Energy at 0K-276.324828
Energy at 298.15K-276.327203
HF Energy-275.719342
Nuclear repulsion energy113.306408
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/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3295 3119 9.58      
2 A1 1831 1733 37.50      
3 A1 1312 1242 29.69      
4 A1 1056 1000 63.91      
5 A1 232 219 2.62      
6 A2 843 798 0.00      
7 A2 493 467 0.00      
8 B1 802 759 30.61      
9 B2 3270 3095 0.60      
10 B2 1446 1368 31.06      
11 B2 1177 1114 86.29      
12 B2 774 733 30.00      

Unscaled Zero Point Vibrational Energy (zpe) 8265.7 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 7823.5 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 CCD/6-31G*
ABC
0.69415 0.19656 0.15318

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.665 0.581
C2 0.000 -0.665 0.581
F3 0.000 1.386 -0.554
F4 0.000 -1.386 -0.554
H5 0.000 1.255 1.493
H6 0.000 -1.255 1.493

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.33031.34442.34391.08552.1251
C21.33032.34391.34442.12511.0855
F31.34442.34392.77142.05073.3405
F42.34391.34442.77143.34052.0507
H51.08552.12512.05073.34052.5092
H62.12511.08553.34052.05072.5092

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 122.409 C1 C2 H6 122.894
C2 C1 F3 122.409 C2 C1 H5 122.894
F3 C1 H5 114.697 F4 C2 H6 114.697
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability