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 CH2CF2 (Ethene, 1,1-difluoro-)

using model chemistry: MP2=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 MP2=FULL/6-31+G**
 hartrees
Energy at 0K-276.383881
Energy at 298.15K-276.386354
HF Energy-275.752588
Nuclear repulsion energy116.762342
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=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 3297 3097 7.69      
2 A1 1796 1687 263.73      
3 A1 1448 1360 5.06      
4 A1 930 874 74.55      
5 A1 536 504 5.77      
6 A2 730 685 0.00      
7 B1 785 737 87.16      
8 B1 607 570 2.26      
9 B2 3416 3208 1.22      
10 B2 1320 1239 260.90      
11 B2 976 917 21.67      
12 B2 435 408 0.90      

Unscaled Zero Point Vibrational Energy (zpe) 8137.3 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 7642.6 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=FULL/6-31+G**
ABC
0.35833 0.34388 0.17548

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.393
C2 0.000 0.000 0.069
H3 0.000 0.936 1.922
H4 0.000 -0.936 1.922
F5 0.000 1.092 -0.701
F6 0.000 -1.092 -0.701

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.32461.07491.07492.36132.3613
C21.32462.07612.07611.33541.3354
H31.07492.07611.87192.62713.3148
H41.07492.07611.87193.31482.6271
F52.36131.33542.62713.31482.1833
F62.36131.33543.31482.62712.1833

picture of Ethene, 1,1-difluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 125.171 C1 C2 F6 125.171
C2 C1 H3 119.457 C2 C1 H4 119.457
H3 C1 H4 121.086 F5 C2 F6 109.658
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability