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

using model chemistry: QCISD/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-276.512097
Energy at 298.15K-276.514507
Nuclear repulsion energy113.983043
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(2df,p)
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 3290 3117 7.17      
2 A1 1815 1720 41.53      
3 A1 1316 1247 30.09      
4 A1 1048 993 52.95      
5 A1 228 216 2.34      
6 A2 867 821 0.00      
7 A2 512 485 0.00      
8 B1 811 768 29.07      
9 B2 3265 3093 1.96      
10 B2 1437 1362 33.84      
11 B2 1182 1120 97.53      
12 B2 783 742 26.49      

Unscaled Zero Point Vibrational Energy (zpe) 8276.6 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 7841.3 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(2df,p)
ABC
0.71855 0.19571 0.15382

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.663 0.573
C2 0.000 -0.663 0.573
F3 0.000 1.381 -0.547
F4 0.000 -1.381 -0.547
H5 0.000 1.243 1.485
H6 0.000 -1.243 1.485

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32551.33112.33091.08072.1127
C21.32552.33091.33112.11271.0807
F31.33112.33092.76222.03703.3191
F42.33091.33112.76223.31912.0370
H51.08072.11272.03703.31912.4861
H62.11271.08073.31912.03702.4861

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 122.661 C1 C2 H6 122.476
C2 C1 F3 122.661 C2 C1 H5 122.476
F3 C1 H5 114.863 F4 C2 H6 114.863
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability