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	hartrees
Energy at 0K	-177.733476
Energy at 298.15K
HF Energy	-177.733476
Nuclear repulsion energy	67.312462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3225	3225	4.73	43.89	0.72	0.84
2	A'	3138	3138	6.97	149.08	0.17	0.30
3	A'	3121	3121	9.64	17.52	0.61	0.76
4	A'	1678	1678	96.64	12.31	0.07	0.14
5	A'	1390	1390	3.75	2.66	0.54	0.71
6	A'	1317	1317	3.59	17.51	0.56	0.72
7	A'	1159	1159	81.41	2.88	0.09	0.16
8	A'	926	926	28.67	5.08	0.34	0.51
9	A'	473	473	3.31	1.36	0.61	0.76
10	A"	951	951	23.99	0.29	0.75	0.86
11	A"	832	832	38.87	0.84	0.75	0.86
12	A"	721	721	1.52	5.99	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.428
C2	1.193	-0.159
F3	-1.153	-0.259
H4	-0.170	1.505
H5	1.299	-1.241
H6	2.088	0.455

	C1	C2	F3	H4	H5	H6
C1		1.3295	1.3420	1.0907	2.1146	2.0883
C2	1.3295		2.3474	2.1515	1.0867	1.0859
F3	1.3420	2.3474		2.0197	2.6403	3.3185
H4	1.0907	2.1515	2.0197		3.1143	2.4906
H5	2.1146	1.0867	2.6403	3.1143		1.8707
H6	2.0883	1.0859	3.3185	2.4906	1.8707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.805	C1	C2	H6	119.324
C2	C1	F3	122.971	C2	C1	H4	125.195
F3	C1	H4	111.834	H5	C2	H6	118.871

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

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Number	Element	Mulliken
1	C	0.094
2	C	-0.376
3	F	-0.091
4	H	0.112
5	H	0.130
6	H	0.131

	x	y	z	Total
	0.850	0.674	0.000	1.085
CHELPG
AIM
ESP

	x	y	z
x	4.640	-0.483	0.000
y	-0.483	3.538	0.000
z	0.000	0.000	1.941

<r²>	42.970
(<r²>)^1/2	6.555

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

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

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