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: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-275.719606
Energy at 298.15K-275.721986
Nuclear repulsion energy113.443448
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 MP3/6-31G*
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 3318 3114 8.42      
2 A1 1835 1722 37.75      
3 A1 1319 1238 31.42      
4 A1 1063 998 64.05      
5 A1 232 218 2.59      
6 A2 841 789 0.00      
7 A2 495 465 0.00      
8 B1 804 754 31.83      
9 B2 3294 3092 0.91      
10 B2 1453 1363 31.51      
11 B2 1182 1109 91.15      
12 B2 778 730 30.37      

Unscaled Zero Point Vibrational Energy (zpe) 8306.0 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 7796.0 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 MP3/6-31G*
ABC
0.69583 0.19704 0.15356

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.663 0.586
C2 0.000 -0.663 0.586
F3 0.000 1.375 -0.556
F4 0.000 -1.375 -0.556
H5 0.000 1.260 1.489
H6 0.000 -1.260 1.489

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32651.34612.33641.08202.1243
C21.32652.33641.34612.12431.0820
F31.34612.33642.74922.04873.3353
F42.33641.34612.74923.33532.0487
H51.08202.12432.04873.33532.5195
H62.12431.08203.33532.04872.5195

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 121.902 C1 C2 H6 123.459
C2 C1 F3 121.902 C2 C1 H5 123.459
F3 C1 H5 114.639 F4 C2 H6 114.639
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability