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: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-276.310103
Energy at 298.15K-276.312461
HF Energy-275.719066
Nuclear repulsion energy113.134470
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 MP2/6-31G*
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 3319 3130 8.26      
2 A1 1801 1698 39.79      
3 A1 1311 1236 28.75      
4 A1 1046 986 60.77      
5 A1 227 214 2.35      
6 A2 828 780 0.00      
7 A2 494 466 0.00      
8 B1 801 755 33.42      
9 B2 3295 3108 1.52      
10 B2 1440 1358 27.82      
11 B2 1167 1100 93.66      
12 B2 770 726 28.41      

Unscaled Zero Point Vibrational Energy (zpe) 8248.4 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 7778.3 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 MP2/6-31G*
ABC
0.69325 0.19562 0.15257

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.666 0.582
C2 0.000 -0.666 0.582
F3 0.000 1.389 -0.554
F4 0.000 -1.389 -0.554
H5 0.000 1.252 1.494
H6 0.000 -1.252 1.494

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.33281.34592.34811.08372.1238
C21.33282.34811.34592.12381.0837
F31.34592.34812.77792.05213.3414
F42.34811.34592.77793.34142.0521
H51.08372.12382.05213.34142.5033
H62.12381.08373.34142.05212.5033

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 122.471 C1 C2 H6 122.689
C2 C1 F3 122.471 C2 C1 H5 122.689
F3 C1 H5 114.839 F4 C2 H6 114.839
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability