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

using model chemistry: CCSD(T)/daug-cc-pVDZ

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)/daug-cc-pVDZ
 hartrees
Energy at 0K-177.432907
Energy at 298.15K 
HF Energy-176.906528
Nuclear repulsion energy66.520461
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)/daug-cc-pVDZ
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' 3277 3277        
2 A' 3222 3222        
3 A' 3167 3167        
4 A' 1679 1679        
5 A' 1399 1399        
6 A' 1313 1313        
7 A' 1140 1140        
8 A' 917 917        
9 A' 471 471        
10 A" 924 924        
11 A" 876 876        
12 A" 703 703        

Unscaled Zero Point Vibrational Energy (zpe) 9544.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9544.7 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)/daug-cc-pVDZ
ABC
2.10103 0.34448 0.29595

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.446 0.000
C2 1.204 -0.153 0.000
F3 -1.160 -0.279 0.000
H4 -0.189 1.523 0.000
H5 1.303 -1.242 0.000
H6 2.101 0.471 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 H4 H5 H6
C11.34441.36741.09372.13212.1012
C21.34442.36692.17901.09351.0930
F31.36742.36692.04662.64463.3459
H41.09372.17902.04663.14172.5198
H52.13211.09352.64463.14171.8898
H62.10121.09303.34592.51981.8898

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 121.656 C1 C2 H6 118.737
C2 C1 F3 121.576 C2 C1 H4 126.382
F3 C1 H4 112.042 H5 C2 H6 119.607
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability