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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*
 hartrees
Energy at 0K-276.536644
Energy at 298.15K-276.539051
Nuclear repulsion energy113.483963
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=FULL/6-311G*
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 3297 3122 9.61      
2 A1 1784 1690 45.33      
3 A1 1305 1236 38.91      
4 A1 1034 979 61.91      
5 A1 235 222 2.45      
6 A2 853 808 0.00      
7 A2 516 489 0.00      
8 B1 797 755 43.21      
9 B2 3273 3100 2.32      
10 B2 1422 1347 32.53      
11 B2 1165 1104 113.64      
12 B2 784 743 31.59      

Unscaled Zero Point Vibrational Energy (zpe) 8232.3 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 7796.8 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=FULL/6-311G*
ABC
0.71450 0.19348 0.15225

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.665 0.575
C2 0.000 -0.665 0.575
F3 0.000 1.390 -0.549
F4 0.000 -1.390 -0.549
H5 0.000 1.246 1.488
H6 0.000 -1.246 1.488

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32971.33762.34211.08162.1173
C21.32972.34211.33762.11731.0816
F31.33762.34212.77962.04163.3307
F42.34211.33762.77963.33072.0416
H51.08162.11732.04163.33072.4915
H62.11731.08163.33072.04162.4915

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 122.817 C1 C2 H6 122.484
C2 C1 F3 122.817 C2 C1 H5 122.484
F3 C1 H5 114.698 F4 C2 H6 114.698
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability