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

using model chemistry: CCSD(T)=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-177.615335
Energy at 298.15K 
HF Energy-176.953809
Nuclear repulsion energy67.673941
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/cc-pVTZ
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' 3286 3148        
2 A' 3236 3100        
3 A' 3203 3068        
4 A' 1717 1645        
5 A' 1435 1375        
6 A' 1345 1289        
7 A' 1193 1143        
8 A' 950 911        
9 A' 484 463        
10 A" 967 926        
11 A" 892 855        
12 A" 733 702        

Unscaled Zero Point Vibrational Energy (zpe) 9720.3 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 9312.0 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/cc-pVTZ
ABC
2.19532 0.35523 0.30576

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.433 0.000
C2 1.185 -0.156 0.000
F3 -1.143 -0.265 0.000
H4 -0.168 1.496 0.000
H5 1.275 -1.228 0.000
H6 2.071 0.453 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 H4 H5 H6
C11.32381.33991.07632.09462.0715
C21.32382.33132.13621.07591.0753
F31.33992.33132.01352.60343.2941
H41.07632.13622.01353.08352.4708
H52.09461.07592.60343.08351.8604
H62.07151.07533.29412.47081.8604

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 121.235 C1 C2 H6 119.050
C2 C1 F3 122.141 C2 C1 H4 125.435
F3 C1 H4 112.424 H5 C2 H6 119.715
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability