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	hartrees
Energy at 0K	-177.800930
Energy at 298.15K
HF Energy	-177.800930
Nuclear repulsion energy	67.563432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	3148	4.78
2	A'	3205	3086	12.18
3	A'	3171	3053	1.47
4	A'	1729	1664	108.96
5	A'	1419	1366	4.56
6	A'	1337	1287	2.12
7	A'	1184	1140	107.04
8	A'	947	912	38.19
9	A'	486	467	3.97
10	A"	969	933	35.82
11	A"	870	838	61.42
12	A"	733	706	2.55

Atom	x (Å)	y (Å)
C1	0.000	0.430
C2	1.187	-0.148
F3	-1.145	-0.269
H4	-0.184	1.499
H5	1.291	-1.227
H6	2.080	0.464

	C1	C2	F3	H4	H5	H6
C1		1.3201	1.3417	1.0855	2.1002	2.0800
C2	1.3201		2.3353	2.1435	1.0839	1.0827
F3	1.3417	2.3353		2.0130	2.6175	3.3074
H4	1.0855	2.1435	2.0130		3.0999	2.4893
H5	2.1002	1.0839	2.6175	3.0999		1.8665
H6	2.0800	1.0827	3.3074	2.4893	1.8665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.451	C1	C2	H6	119.583
C2	C1	F3	122.646	C2	C1	H4	125.727
F3	C1	H4	111.626	H5	C2	H6	118.966

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

using model chemistry: B3PW91/6-311G*

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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Number	Element	Mulliken
1	C	0.064
2	C	-0.524
3	F	-0.215
4	H	0.209
5	H	0.238
6	H	0.229

	x	y	z	Total
	1.090	0.838	0.000	1.375
CHELPG
AIM
ESP

	x	y	z
x	4.524	-0.550	0.000
y	-0.550	3.312	0.000
z	0.000	0.000	1.845

<r²>	42.874
(<r²>)^1/2	6.548

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

using model chemistry: B3PW91/6-311G*

States and conformations

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