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

using model chemistry: QCISD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-31G**
 hartrees
Energy at 0K-276.349811
Energy at 298.15K-276.352182
Nuclear repulsion energy113.203762
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 QCISD/6-31G**
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 3327 3132 11.41      
2 A1 1820 1713 38.80      
3 A1 1315 1237 25.59      
4 A1 1046 985 63.56      
5 A1 230 216 2.62      
6 A2 841 792 0.00      
7 A2 488 459 0.00      
8 B1 801 754 27.49      
9 B2 3302 3109 0.60      
10 B2 1449 1364 31.14      
11 B2 1170 1101 90.93      
12 B2 770 725 28.48      

Unscaled Zero Point Vibrational Energy (zpe) 8278.6 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 7793.5 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 QCISD/6-31G**
ABC
0.69341 0.19593 0.15277

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

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 1.379 -0.557
F4 0.000 -1.379 -0.557
H5 0.000 1.255 1.490
H6 0.000 -1.255 1.490

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32921.34972.34261.07862.1215
C21.32922.34261.34972.12151.0786
F31.34972.34262.75812.05123.3366
F42.34261.34972.75813.33662.0512
H51.07862.12152.05123.33662.5109
H62.12151.07863.33662.05122.5109

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 121.961 C1 C2 H6 123.215
C2 C1 F3 121.961 C2 C1 H5 123.215
F3 C1 H5 114.825 F4 C2 H6 114.825
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability