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

using model chemistry: CID/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 CID/cc-pVTZ
 hartrees
Energy at 0K-177.482189
Energy at 298.15K 
HF Energy-176.954522
Nuclear repulsion energy68.172981
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 CID/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' 3378 3130 1.53      
2 A' 3321 3077 5.97      
3 A' 3276 3035 1.20      
4 A' 1806 1673 110.94      
5 A' 1481 1372 6.16      
6 A' 1392 1289 1.87      
7 A' 1241 1150 104.64      
8 A' 990 917 36.31      
9 A' 505 468 4.67      
10 A" 1028 952 26.50      
11 A" 958 888 57.51      
12 A" 771 714 1.95      

Unscaled Zero Point Vibrational Energy (zpe) 10073.3 cm-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 9332.9 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 CID/cc-pVTZ
ABC
2.23185 0.36053 0.31039

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.428 0.000
C2 1.176 -0.153 0.000
F3 -1.135 -0.263 0.000
H4 -0.168 1.488 0.000
H5 1.271 -1.222 0.000
H6 2.059 0.454 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 H4 H5 H6
C11.31141.32891.07382.08262.0589
C21.31142.31332.12161.07311.0718
F31.32892.31332.00072.58983.2733
H41.07382.12162.00073.06882.4555
H52.08261.07312.58983.06881.8521
H62.05891.07183.27332.45551.8521

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 121.390 C1 C2 H6 119.184
C2 C1 F3 122.362 C2 C1 H4 125.319
F3 C1 H4 112.318 H5 C2 H6 119.427
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability