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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-177.340886
Energy at 298.15K 
HF Energy-176.879800
Nuclear repulsion energy66.927088
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 MP4/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3301 3151        
2 A' 3234 3088        
3 A' 3201 3056        
4 A' 1720 1642        
5 A' 1445 1380        
6 A' 1348 1287        
7 A' 1185 1131        
8 A' 948 905        
9 A' 478 456        
10 A" 953 910        
11 A" 839 801        
12 A" 722 689        

Unscaled Zero Point Vibrational Energy (zpe) 9685.7 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 9247.9 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 MP4/6-31G*
ABC
2.14203 0.34786 0.29926

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.441 0.000
C2 1.197 -0.147 0.000
F3 -1.154 -0.279 0.000
H4 -0.189 1.512 0.000
H5 1.298 -1.229 0.000
H6 2.094 0.464 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 H4 H5 H6
C11.33381.35991.08802.11502.0944
C21.33382.35472.16221.08651.0857
F31.35992.35472.03462.62973.3321
H41.08802.16222.03463.11862.5121
H52.11501.08652.62973.11861.8712
H62.09441.08573.33212.51211.8712

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 121.493 C1 C2 H6 119.560
C2 C1 F3 121.890 C2 C1 H4 126.152
F3 C1 H4 111.958 H5 C2 H6 118.947
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability