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: CCD/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 CCD/cc-pVTZ
 hartrees
Energy at 0K-276.656075
Energy at 298.15K-276.658529
Nuclear repulsion energy114.085817
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 CCD/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 3286 3068 6.50      
2 A1 1823 1702 51.29      
3 A1 1314 1227 35.38      
4 A1 1052 982 61.57      
5 A1 240 224 2.42      
6 A2 891 832 0.00      
7 A2 524 489 0.00      
8 B1 805 752 38.72      
9 B2 3261 3045 3.57      
10 B2 1438 1343 39.29      
11 B2 1186 1108 106.49      
12 B2 792 739 30.85      

Unscaled Zero Point Vibrational Energy (zpe) 8305.9 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 7755.2 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 CCD/cc-pVTZ
ABC
0.71927 0.19606 0.15407

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.661 0.573
C2 0.000 -0.661 0.573
F3 0.000 1.381 -0.547
F4 0.000 -1.381 -0.547
H5 0.000 1.236 1.484
H6 0.000 -1.236 1.484

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32191.33142.32861.07732.1045
C21.32192.32861.33142.10451.0773
F31.33142.32862.76102.03613.3124
F42.32861.33142.76103.31242.0361
H51.07732.10452.03613.31242.4724
H62.10451.07733.31242.03612.4724

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 122.716 C1 C2 H6 122.276
C2 C1 F3 122.716 C2 C1 H5 122.276
F3 C1 H5 115.008 F4 C2 H6 115.008
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability