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

using model chemistry: CCSD(T)/6-31G**

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)/6-31G**
 hartrees
Energy at 0K-177.365402
Energy at 298.15K 
HF Energy-176.885899
Nuclear repulsion energy67.085417
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)/6-31G**
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' 3344 3172        
2 A' 3273 3104        
3 A' 3238 3071        
4 A' 1733 1644        
5 A' 1457 1382        
6 A' 1354 1284        
7 A' 1191 1130        
8 A' 954 905        
9 A' 478 453        
10 A" 956 907        
11 A" 843 799        
12 A" 717 681        

Unscaled Zero Point Vibrational Energy (zpe) 9768.7 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 9265.6 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)/6-31G**
ABC
2.14928 0.34947 0.30059

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.441 0.000
C2 1.195 -0.150 0.000
F3 -1.152 -0.276 0.000
H4 -0.180 1.509 0.000
H5 1.288 -1.227 0.000
H6 2.089 0.455 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 H4 H5 H6
C11.33331.35671.08232.10732.0891
C21.33332.35002.15431.08051.0798
F31.35672.35002.03192.61843.3222
H41.08232.15432.03193.10412.5014
H52.10731.08052.61843.10411.8628
H62.08911.07983.32222.50141.8628

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 121.277 C1 C2 H6 119.567
C2 C1 F3 121.756 C2 C1 H4 125.897
F3 C1 H4 112.347 H5 C2 H6 119.157
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability