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

using model chemistry: MP2=FULL/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-276.511536
Energy at 298.15K-276.513949
Nuclear repulsion energy114.084009
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/6-31G(2df,p)
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 3313 3114 6.12      
2 A1 1804 1695 46.49      
3 A1 1319 1240 29.60      
4 A1 1043 980 49.09      
5 A1 222 208 2.27      
6 A2 869 817 0.00      
7 A2 526 494 0.00      
8 B1 811 762 30.00      
9 B2 3287 3089 3.25      
10 B2 1432 1346 34.34      
11 B2 1188 1116 99.22      
12 B2 785 738 24.69      

Unscaled Zero Point Vibrational Energy (zpe) 8298.6 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 7799.9 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/6-31G(2df,p)
ABC
0.73020 0.19394 0.15324

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.662 0.567
C2 0.000 -0.662 0.567
F3 0.000 1.390 -0.543
F4 0.000 -1.390 -0.543
H5 0.000 1.227 1.485
H6 0.000 -1.227 1.485

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32331.32682.33201.07892.1005
C21.32332.33201.32682.10051.0789
F31.32682.33202.77932.03453.3107
F42.33201.32682.77933.31072.0345
H51.07892.10052.03453.31072.4544
H62.10051.07893.31072.03452.4544

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 123.277 C1 C2 H6 121.614
C2 C1 F3 123.277 C2 C1 H5 121.614
F3 C1 H5 115.109 F4 C2 H6 115.109
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability