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=FULL/6-31+G**

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=FULL/6-31+G**
 hartrees
Energy at 0K-276.376771
Energy at 298.15K-276.379172
HF Energy-275.739225
Nuclear repulsion energy113.401906
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=FULL/6-31+G**
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 3362 3132 5.28      
2 A1 1824 1699 52.61      
3 A1 1314 1225 35.32      
4 A1 1047 975 72.95      
5 A1 239 222 2.51      
6 A2 853 795 0.00      
7 A2 501 467 0.00      
8 B1 792 738 48.25      
9 B2 3339 3110 4.52      
10 B2 1440 1342 35.94      
11 B2 1169 1089 109.87      
12 B2 775 722 32.02      

Unscaled Zero Point Vibrational Energy (zpe) 8327.6 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 7758.0 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=FULL/6-31+G**
ABC
0.69709 0.19637 0.15321

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.665 0.581
C2 0.000 -0.665 0.581
F3 0.000 1.386 -0.552
F4 0.000 -1.386 -0.552
H5 0.000 1.248 1.487
H6 0.000 -1.248 1.487

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32991.34332.34331.07722.1166
C21.32992.34331.34332.11661.0772
F31.34332.34332.77212.04363.3311
F42.34331.34332.77213.33112.0436
H51.07722.11662.04363.33112.4964
H62.11661.07723.33112.04362.4964

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 122.466 C1 C2 H6 122.783
C2 C1 F3 122.466 C2 C1 H5 122.783
F3 C1 H5 114.752 F4 C2 H6 114.752
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability