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

using model chemistry: MP2/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/CEP-121G*
 hartrees
Energy at 0K-60.427918
Energy at 298.15K-60.430230
HF Energy-59.825772
Nuclear repulsion energy61.907849
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 MP2/CEP-121G*
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 3294 3139 9.12      
2 A1 1740 1658 53.66      
3 A1 1283 1223 40.95      
4 A1 1012 965 64.16      
5 A1 229 219 2.32      
6 A2 765 729 0.00      
7 A2 479 456 0.00      
8 B1 768 732 54.29      
9 B2 3272 3118 4.46      
10 B2 1396 1330 33.51      
11 B2 1144 1090 119.12      
12 B2 761 725 30.07      

Unscaled Zero Point Vibrational Energy (zpe) 8072.2 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 7691.2 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 MP2/CEP-121G*
ABC
0.68878 0.19218 0.15025

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.671 0.590
C2 0.000 -0.671 0.590
F3 0.000 1.393 -0.559
F4 0.000 -1.393 -0.559
H5 0.000 1.267 1.495
H6 0.000 -1.267 1.495

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.34141.35692.36161.08372.1383
C21.34142.36161.35692.13831.0837
F31.35692.36162.78522.05803.3602
F42.36161.35692.78523.36022.0580
H51.08372.13832.05803.36022.5332
H62.13831.08373.36022.05802.5332

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 122.142 C1 C2 H6 123.357
C2 C1 F3 122.142 C2 C1 H5 123.357
F3 C1 H5 114.501 F4 C2 H6 114.501
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability