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

using model chemistry: CCSD(T)=FULL/aug-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/aug-cc-pVTZ
 hartrees
Energy at 0K-177.636282
Energy at 298.15K 
HF Energy-176.956441
Nuclear repulsion energy67.584463
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/aug-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' 3269 3150        
2 A' 3230 3113        
3 A' 3185 3070        
4 A' 1706 1645        
5 A' 1417 1365        
6 A' 1327 1279        
7 A' 1175 1133        
8 A' 937 903        
9 A' 475 458        
10 A" 949 914        
11 A" 875 844        
12 A" 723 697        

Unscaled Zero Point Vibrational Energy (zpe) 9634.1 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 9284.4 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/aug-cc-pVTZ
ABC
2.18276 0.35476 0.30517

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.435 0.000
C2 1.186 -0.151 0.000
F3 -1.143 -0.271 0.000
H4 -0.178 1.498 0.000
H5 1.282 -1.224 0.000
H6 2.068 0.466 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 H4 H5 H6
C11.32341.34411.07762.09732.0686
C21.32342.33272.14051.07731.0766
F31.34412.33272.01562.60613.2953
H41.07762.14052.01563.08932.4723
H52.09731.07732.60613.08931.8641
H62.06861.07663.29532.47231.8641

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 121.423 C1 C2 H6 118.712
C2 C1 F3 121.973 C2 C1 H4 125.824
F3 C1 H4 112.204 H5 C2 H6 119.865
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability