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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-276.369229
Energy at 298.15K-276.371601
Nuclear repulsion energy112.994360
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/6-31+G**
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 3351 3147 4.52      
2 A1 1784 1675 55.39      
3 A1 1299 1220 33.65      
4 A1 1024 961 71.17      
5 A1 234 220 2.24      
6 A2 836 785 0.00      
7 A2 499 468 0.00      
8 B1 785 737 52.80      
9 B2 3328 3125 6.60      
10 B2 1417 1331 30.76      
11 B2 1145 1076 116.57      
12 B2 765 718 30.70      

Unscaled Zero Point Vibrational Energy (zpe) 8231.5 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 7731.1 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/6-31+G**
ABC
0.69269 0.19474 0.15201

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.665 0.588
C2 0.000 -0.665 0.588
F3 0.000 1.384 -0.558
F4 0.000 -1.384 -0.558
H5 0.000 1.255 1.489
H6 0.000 -1.255 1.489

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.33021.35282.34771.07712.1213
C21.33022.34771.35282.12131.0771
F31.35282.34772.76782.05113.3400
F42.34771.35282.76783.34002.0511
H51.07712.12132.05113.34002.5105
H62.12131.07713.34002.05112.5105

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 122.097 C1 C2 H6 123.221
C2 C1 F3 122.097 C2 C1 H5 123.221
F3 C1 H5 114.682 F4 C2 H6 114.682
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability