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All results from a given calculation for CH2CHF (Ethene, fluoro-)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-177.427614
Energy at 298.15K 
HF Energy-176.896943
Nuclear repulsion energy67.684381
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 MP2/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3357 3170 0.17 35.29 0.71 0.83
2 A' 3269 3088 7.23 105.60 0.22 0.36
3 A' 3243 3063 2.37 35.50 0.15 0.27
4 A' 1729 1633 92.60 8.02 0.06 0.12
5 A' 1435 1356 4.10 1.96 0.61 0.76
6 A' 1357 1282 4.01 14.87 0.56 0.72
7 A' 1203 1137 81.35 2.40 0.08 0.15
8 A' 957 904 24.36 3.93 0.35 0.51
9 A' 481 454 3.82 1.14 0.60 0.75
10 A" 998 943 23.92 0.30 0.75 0.86
11 A" 878 830 44.66 0.70 0.75 0.86
12 A" 752 711 0.96 5.36 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9829.9 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 9284.3 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 MP2/6-31G(2df,p)
ABC
2.21123 0.35453 0.30554

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.428 0.000
C2 1.186 -0.162 0.000
F3 -1.145 -0.256 0.000
H4 -0.164 1.499 0.000
H5 1.277 -1.238 0.000
H6 2.076 0.448 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 H4 H5 H6
C11.32511.33411.08292.09952.0761
C21.32512.33352.14031.08001.0788
F31.33412.33352.01062.61383.2973
H41.08292.14032.01063.09302.4738
H52.09951.08002.61383.09301.8662
H62.07611.07883.29732.47381.8662

picture of Ethene, fluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.270 C1 C2 H6 119.093
C2 C1 F3 122.686 C2 C1 H4 125.153
F3 C1 H4 112.161 H5 C2 H6 119.637
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability