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

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

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/6-31+G**
 hartrees
Energy at 0K-276.376416
Energy at 298.15K-276.378782
Nuclear repulsion energy112.918475
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/6-31+G**
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 3332 3150 5.90      
2 A1 1797 1699 50.82      
3 A1 1299 1228 31.45      
4 A1 1024 968 73.37      
5 A1 237 224 2.43      
6 A2 836 790 0.00      
7 A2 489 462 0.00      
8 B1 782 739 47.55      
9 B2 3309 3128 4.40      
10 B2 1420 1342 32.55      
11 B2 1145 1083 112.48      
12 B2 763 721 30.97      

Unscaled Zero Point Vibrational Energy (zpe) 8215.0 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 7766.5 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/6-31+G**
ABC
0.68951 0.19501 0.15202

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.665 0.590
C2 0.000 -0.665 0.590
F3 0.000 1.382 -0.559
F4 0.000 -1.382 -0.559
H5 0.000 1.262 1.489
H6 0.000 -1.262 1.489

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.33091.35472.34831.07852.1267
C21.33092.34831.35472.12671.0785
F31.35472.34832.76472.05143.3447
F42.34831.35472.76473.34472.0514
H51.07852.12672.05143.34472.5242
H62.12671.07853.34472.05142.5242

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 121.952 C1 C2 H6 123.590
C2 C1 F3 121.952 C2 C1 H5 123.590
F3 C1 H5 114.458 F4 C2 H6 114.458
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability