return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: QCISD(T)/6-311G**

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(T)/6-311G**
 hartrees
Energy at 0K-276.518888
Energy at 298.15K-276.521261
Nuclear repulsion energy113.201777
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(T)/6-311G**
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 3256 3256        
2 A1 1755 1755        
3 A1 1289 1289        
4 A1 1020 1020        
5 A1 232 232        
6 A2 827 827        
7 A2 494 494        
8 B1 781 781        
9 B2 3231 3231        
10 B2 1402 1402        
11 B2 1154 1154        
12 B2 771 771        

Unscaled Zero Point Vibrational Energy (zpe) 8105.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8105.7 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(T)/6-311G**
ABC
0.70520 0.19368 0.15195

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.668 0.580
C2 0.000 -0.668 0.580
F3 0.000 1.388 -0.552
F4 0.000 -1.388 -0.552
H5 0.000 1.252 1.494
H6 0.000 -1.252 1.494

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.33681.34132.34711.08452.1269
C21.33682.34711.34132.12691.0845
F31.34132.34712.77512.05083.3399
F42.34711.34132.77513.33992.0508
H51.08452.12692.05083.33992.5041
H62.12691.08453.33992.05082.5041

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 122.422 C1 C2 H6 122.559
C2 C1 F3 122.422 C2 C1 H5 122.559
F3 C1 H5 115.020 F4 C2 H6 115.020
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability