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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-177.340384
Energy at 298.15K 
HF Energy-176.879865
Nuclear repulsion energy66.968780
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' 3291 3167        
2 A' 3229 3106        
3 A' 3194 3073        
4 A' 1723 1658        
5 A' 1445 1390        
6 A' 1347 1296        
7 A' 1189 1144        
8 A' 951 915        
9 A' 479 461        
10 A" 947 911        
11 A" 841 809        
12 A" 716 689        

Unscaled Zero Point Vibrational Energy (zpe) 9675.4 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 9308.7 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)/6-31G*
ABC
2.13660 0.34882 0.29986

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 0.442 0.000
C2 1.195 -0.150 0.000
F3 -1.153 -0.277 0.000
H4 -0.186 1.514 0.000
H5 1.292 -1.232 0.000
H6 2.096 0.457 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 H4 H5 H6
C11.33371.35841.08812.11472.0959
C21.33372.35132.16261.08681.0861
F31.35842.35132.03492.62463.3304
H41.08812.16262.03493.11882.5149
H52.11471.08682.62463.11881.8710
H62.09591.08613.33042.51491.8710

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 121.443 C1 C2 H6 119.678
C2 C1 F3 121.710 C2 C1 H4 126.197
F3 C1 H4 112.093 H5 C2 H6 118.879
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability