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

using model chemistry: QCISD/3-21G

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/3-21G
 hartrees
Energy at 0K-274.658835
Energy at 298.15K-274.661228
Nuclear repulsion energy110.878816
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/3-21G
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 3245 3145 9.63      
2 A1 1768 1714 14.78      
3 A1 1341 1299 6.92      
4 A1 995 964 42.04      
5 A1 228 221 2.99      
6 A2 921 893 0.00      
7 A2 498 483 0.00      
8 B1 823 798 26.47      
9 B2 3215 3116 0.05      
10 B2 1464 1419 10.28      
11 B2 1138 1103 55.84      
12 B2 747 724 21.43      

Unscaled Zero Point Vibrational Energy (zpe) 8191.5 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 7939.2 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/3-21G
ABC
0.68221 0.18368 0.14472

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.666 0.590
C2 0.000 -0.666 0.590
F3 0.000 1.434 -0.562
F4 0.000 -1.434 -0.562
H5 0.000 1.230 1.515
H6 0.000 -1.230 1.515

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.33121.38442.39451.08382.1092
C21.33122.39451.38442.10921.0838
F31.38442.39452.86722.08723.3776
F42.39451.38442.86723.37762.0872
H51.08382.10922.08723.37762.4594
H62.10921.08383.37762.08722.4594

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 123.694 C1 C2 H6 121.363
C2 C1 F3 123.694 C2 C1 H5 121.363
F3 C1 H5 114.943 F4 C2 H6 114.943
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability