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

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-276.703751
Energy at 298.15K-276.706192
HF Energy-275.833505
Nuclear repulsion energy114.087081
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/cc-pVTZ
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 3311 3144 5.65      
2 A1 1792 1702 53.05      
3 A1 1312 1245 33.35      
4 A1 1040 987 58.27      
5 A1 235 223 2.17      
6 A2 879 835 0.00      
7 A2 527 500 0.00      
8 B1 804 763 41.42      
9 B2 3281 3115 5.13      
10 B2 1425 1353 32.28      
11 B2 1175 1116 112.56      
12 B2 785 746 28.90      

Unscaled Zero Point Vibrational Energy (zpe) 8283.1 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7864.0 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/cc-pVTZ
ABC
0.71908 0.19596 0.15400

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.661 0.574
C2 0.000 -0.661 0.574
F3 0.000 1.381 -0.547
F4 0.000 -1.381 -0.547
H5 0.000 1.233 1.481
H6 0.000 -1.233 1.481

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32241.33182.32951.07252.1003
C21.32242.32951.33182.10031.0725
F31.33182.32952.76212.03333.3084
F42.32951.33182.76213.30842.0333
H51.07252.10032.03333.30842.4660
H62.10031.07253.30842.03332.4660

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 122.719 C1 C2 H6 122.217
C2 C1 F3 122.719 C2 C1 H5 122.217
F3 C1 H5 115.063 F4 C2 H6 115.063
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability