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

using model chemistry: CCSD(T)/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/6-311+G(3df,2p)
 hartrees
Energy at 0K-177.567229
Energy at 298.15K 
HF Energy-176.950256
Nuclear repulsion energy67.457662
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 CCSD(T)/6-311+G(3df,2p)
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' 3277 3234        
2 A' 3216 3174        
3 A' 3172 3131        
4 A' 1693 1671        
5 A' 1416 1398        
6 A' 1333 1315        
7 A' 1178 1162        
8 A' 941 928        
9 A' 481 475        
10 A" 952 940        
11 A" 870 859        
12 A" 723 714        

Unscaled Zero Point Vibrational Energy (zpe) 9626.3 cm-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 9500.1 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 CCSD(T)/6-311+G(3df,2p)
ABC
2.17014 0.35372 0.30414

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.436 0.000
C2 1.188 -0.158 0.000
F3 -1.146 -0.265 0.000
H4 -0.176 1.504 0.000
H5 1.281 -1.236 0.000
H6 2.078 0.454 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 H4 H5 H6
C11.32821.34321.08292.10642.0783
C21.32822.33592.15041.08181.0807
F31.34322.33592.01822.61363.3031
H41.08292.15042.01823.10372.4866
H52.10641.08182.61363.10371.8688
H62.07831.08073.30312.48661.8688

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 121.523 C1 C2 H6 118.895
C2 C1 F3 121.946 C2 C1 H4 125.917
F3 C1 H4 112.138 H5 C2 H6 119.582
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability