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/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-276.436394
Energy at 298.15K-276.438756
Nuclear repulsion energy112.402657
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/aug-cc-pVDZ
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 3303 3168 3.38      
2 A1 1756 1684 60.72      
3 A1 1267 1215 33.04      
4 A1 999 958 66.84      
5 A1 231 222 2.05      
6 A2 820 787 0.00      
7 A2 502 481 0.00      
8 B1 770 739 47.62      
9 B2 3280 3145 7.28      
10 B2 1376 1319 26.02      
11 B2 1124 1078 111.25      
12 B2 761 730 32.85      

Unscaled Zero Point Vibrational Energy (zpe) 8094.3 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 7762.4 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/aug-cc-pVDZ
ABC
0.68984 0.19193 0.15016

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.670 0.587
C2 0.000 -0.670 0.587
F3 0.000 1.394 -0.559
F4 0.000 -1.394 -0.559
H5 0.000 1.260 1.503
H6 0.000 -1.260 1.503

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.34071.35562.36131.08922.1364
C21.34072.36131.35562.13641.0892
F31.35562.36132.78822.06653.3608
F42.36131.35562.78823.36082.0665
H51.08922.13642.06653.36082.5194
H62.13641.08923.36082.06652.5194

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 122.271 C1 C2 H6 122.757
C2 C1 F3 122.271 C2 C1 H5 122.757
F3 C1 H5 114.972 F4 C2 H6 114.972
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability