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

using model chemistry: CCSD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-177.439579
Energy at 298.15K 
HF Energy-176.931498
Nuclear repulsion energy67.403477
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/6-311G**
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' 3298 3298 3.91      
2 A' 3239 3239 8.89      
3 A' 3195 3195 0.60      
4 A' 1732 1732 89.94      
5 A' 1436 1436 5.92      
6 A' 1346 1346 2.01      
7 A' 1194 1194 92.47      
8 A' 954 954 34.78      
9 A' 485 485 4.82      
10 A" 971 971 36.13      
11 A" 870 870 42.86      
12 A" 732 732 0.73      

Unscaled Zero Point Vibrational Energy (zpe) 9726.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9726.1 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/6-311G**
ABC
2.17018 0.35303 0.30364

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.436 0.000
C2 1.188 -0.160 0.000
F3 -1.147 -0.263 0.000
H4 -0.169 1.508 0.000
H5 1.274 -1.240 0.000
H6 2.088 0.444 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 H4 H5 H6
C11.32921.34321.08522.10532.0876
C21.32922.33782.14991.08421.0832
F31.34322.33782.02302.61083.3111
H41.08522.14992.02303.10382.4944
H52.10531.08422.61083.10381.8710
H62.08761.08323.31112.49441.8710

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 121.126 C1 C2 H6 119.502
C2 C1 F3 122.045 C2 C1 H4 125.557
F3 C1 H4 112.399 H5 C2 H6 119.372
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability