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

using model chemistry: QCISD/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 QCISD/cc-pVTZ
 hartrees
Energy at 0K-276.664507
Energy at 298.15K-276.666942
Nuclear repulsion energy113.888857
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/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 3278 3132 6.95      
2 A1 1804 1724 50.33      
3 A1 1307 1249 33.69      
4 A1 1041 995 60.15      
5 A1 238 227 2.33      
6 A2 878 839 0.00      
7 A2 518 495 0.00      
8 B1 799 764 39.53      
9 B2 3253 3108 3.50      
10 B2 1429 1365 36.74      
11 B2 1175 1123 110.36      
12 B2 786 751 29.94      

Unscaled Zero Point Vibrational Energy (zpe) 8252.2 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 7885.0 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 QCISD/cc-pVTZ
ABC
0.71663 0.19539 0.15353

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.662 0.574
C2 0.000 -0.662 0.574
F3 0.000 1.383 -0.548
F4 0.000 -1.383 -0.548
H5 0.000 1.238 1.485
H6 0.000 -1.238 1.485

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32441.33392.33281.07772.1074
C21.32442.33281.33392.10741.0777
F31.33392.33282.76572.03843.3173
F42.33281.33392.76573.31732.0384
H51.07772.10742.03843.31732.4764
H62.10741.07773.31732.03842.4764

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 122.702 C1 C2 H6 122.311
C2 C1 F3 122.702 C2 C1 H5 122.311
F3 C1 H5 114.987 F4 C2 H6 114.987
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability