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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-276.552378
Energy at 298.15K-276.554798
Nuclear repulsion energy113.559821
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 3302 3132 8.98      
2 A1 1782 1690 48.70      
3 A1 1305 1238 35.48      
4 A1 1034 981 62.58      
5 A1 234 222 2.57      
6 A2 863 818 0.00      
7 A2 516 490 0.00      
8 B1 803 761 38.24      
9 B2 3277 3109 2.67      
10 B2 1413 1340 34.48      
11 B2 1169 1109 110.82      
12 B2 783 742 30.86      

Unscaled Zero Point Vibrational Energy (zpe) 8239.5 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 7816.0 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/6-311G**
ABC
0.71315 0.19415 0.15260

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 0.576
C2 0.000 -0.665 0.576
F3 0.000 1.387 -0.549
F4 0.000 -1.387 -0.549
H5 0.000 1.241 1.491
H6 0.000 -1.241 1.491

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.33021.33672.34031.08122.1141
C21.33022.34031.33672.11411.0812
F31.33672.34032.77432.04543.3268
F42.34031.33672.77433.32682.0454
H51.08122.11412.04543.32682.4813
H62.11411.08123.32682.04542.4813

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 122.697 C1 C2 H6 122.164
C2 C1 F3 122.697 C2 C1 H5 122.164
F3 C1 H5 115.139 F4 C2 H6 115.139
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability