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

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-177.351865
Energy at 298.15K 
HF Energy-176.880058
Nuclear repulsion energy67.032248
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)=FULL/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' 3292 3196        
2 A' 3229 3134        
3 A' 3195 3101        
4 A' 1726 1675        
5 A' 1447 1404        
6 A' 1348 1309        
7 A' 1191 1156        
8 A' 953 925        
9 A' 480 466        
10 A" 950 922        
11 A" 845 820        
12 A" 719 698        

Unscaled Zero Point Vibrational Energy (zpe) 9687.3 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 9403.4 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)=FULL/6-31G*
ABC
2.14208 0.34942 0.30041

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.441 0.000
C2 1.194 -0.150 0.000
F3 -1.152 -0.276 0.000
H4 -0.185 1.513 0.000
H5 1.291 -1.232 0.000
H6 2.094 0.457 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 H4 H5 H6
C11.33231.35661.08782.11342.0943
C21.33232.34922.16041.08651.0858
F31.35662.34922.03332.62343.3277
H41.08782.16042.03333.11692.5120
H52.11341.08652.62343.11691.8705
H62.09431.08583.32772.51201.8705

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 121.455 C1 C2 H6 119.670
C2 C1 F3 121.770 C2 C1 H4 126.127
F3 C1 H4 112.103 H5 C2 H6 118.875
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability