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	hartrees
Energy at 0K	-177.592230
Energy at 298.15K
HF Energy	-176.950964
Nuclear repulsion energy	67.756602

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'	3336	3145	0.20	34.64	0.69	0.82
2	A'	3265	3078	4.43	105.07	0.20	0.34
3	A'	3223	3038	1.86	61.96	0.09	0.17
4	A'	1714	1616	107.79	28.72	0.03	0.05
5	A'	1423	1341	5.09	2.82	0.37	0.54
6	A'	1346	1269	3.06	14.85	0.39	0.56
7	A'	1187	1119	97.59	2.14	0.17	0.30
8	A'	948	893	36.36	4.09	0.30	0.46
9	A'	487	459	4.19	1.34	0.53	0.70
10	A"	979	923	32.88	0.75	0.75	0.86
11	A"	885	835	47.08	3.18	0.75	0.86
12	A"	744	701	4.59	0.25	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.433
C2	1.183	-0.154
F3	-1.141	-0.267
H4	-0.175	1.497
H5	1.278	-1.227
H6	2.065	0.462

	C1	C2	F3	H4	H5	H6
C1		1.3206	1.3382	1.0790	2.0946	2.0653
C2	1.3206		2.3265	2.1383	1.0773	1.0760
F3	1.3382	2.3265		2.0113	2.6019	3.2877
H4	1.0790	2.1383	2.0113		3.0877	2.4679
H5	2.0946	1.0773	2.6019	3.0877		1.8640
H6	2.0653	1.0760	3.2877	2.4679	1.8640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.409	C1	C2	H6	118.672
C2	C1	F3	122.091	C2	C1	H4	125.726
F3	C1	H4	112.182	H5	C2	H6	119.919

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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for CH2CHF (Ethene, fluoro-)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

States and conformations

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