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-, (E)-)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-276.476965
Energy at 298.15K-276.479259
HF Energy-275.797907
Nuclear repulsion energy110.910084
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 MP2/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3286 3123 0.00      
2 Ag 1760 1672 0.00      
3 Ag 1314 1248 0.00      
4 Ag 1172 1113 0.00      
5 Ag 558 530 0.00      
6 Au 929 883 70.02      
7 Au 345 328 5.81      
8 Bg 813 773 0.00      
9 Bu 3278 3115 12.24      
10 Bu 1310 1245 30.28      
11 Bu 1201 1141 270.44      
12 Bu 316 300 13.89      

Unscaled Zero Point Vibrational Energy (zpe) 8140.7 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 7735.3 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 MP2/6-311G**
ABC
1.91699 0.13361 0.12491

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.333 0.576 0.000
C2 0.333 -0.576 0.000
F3 0.333 1.741 0.000
F4 -0.333 -1.741 0.000
H5 -1.411 0.661 0.000
H6 1.411 -0.661 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.33061.34242.31741.08182.1388
C21.33062.31741.34242.13881.0818
F31.34242.31743.54592.05182.6337
F42.31741.34243.54592.63372.0518
H51.08182.13882.05182.63373.1175
H62.13881.08182.63372.05183.1175

picture of Ethene, 1,2-difluoro-, (E)- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 120.215 C1 C2 H6 124.567
C2 C1 F3 120.215 C2 C1 H5 124.567
F3 C1 H5 115.218 F4 C2 H6 115.218
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability