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/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-276.534068
Energy at 298.15K-276.536638
HF Energy-275.760833
Nuclear repulsion energy118.493060
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/6-31G(2df,p)
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 3282 3085 9.39      
2 A1 1816 1707 251.99      
3 A1 1428 1342 1.01      
4 A1 970 911 57.80      
5 A1 566 532 4.97      
6 A2 746 701 0.00      
7 B1 815 766 74.19      
8 B1 682 641 0.83      
9 B2 3398 3193 1.73      
10 B2 1389 1306 209.12      
11 B2 983 924 9.97      
12 B2 441 415 1.33      

Unscaled Zero Point Vibrational Energy (zpe) 8257.4 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 7761.1 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/6-31G(2df,p)
ABC
0.37143 0.35218 0.18077

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.367
C2 0.000 0.000 0.048
H3 0.000 0.935 1.890
H4 0.000 -0.935 1.890
F5 0.000 1.078 -0.682
F6 0.000 -1.078 -0.682

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.31981.07131.07132.31532.3153
C21.31982.06632.06631.30131.3013
H31.07132.06631.87012.57593.2659
H41.07132.06631.87013.26592.5759
F52.31531.30132.57593.26592.1555
F62.31531.30133.26592.57592.1555

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 124.086 C1 C2 F6 124.086
C2 C1 H3 119.210 C2 C1 H4 119.210
H3 C1 H4 121.580 F5 C2 F6 111.827
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability