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	hartrees
Energy at 0K	-175.260552
Energy at 298.15K
HF Energy	-175.260552
Nuclear repulsion energy	66.545860

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'	3619	3196	1.38	28.88	0.74	0.85
2	A'	3462	3057	23.96	50.19	0.14	0.24
3	A'	3410	3011	11.15	23.99	0.51	0.67
4	A'	1872	1653	52.41	3.86	0.09	0.16
5	A'	1571	1387	2.60	5.97	0.75	0.85
6	A'	1417	1251	0.04	19.67	0.54	0.70
7	A'	1286	1136	24.42	2.41	0.15	0.27
8	A'	1030	909	6.22	4.29	0.45	0.62
9	A'	488	431	1.37	1.24	0.65	0.79
10	A"	1056	932	12.08	0.02	0.75	0.86
11	A"	923	815	29.91	0.43	0.75	0.86
12	A"	730	645	0.31	4.20	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.427
C2	1.207	-0.153
F3	-1.172	-0.265
H4	-0.126	1.527
H5	1.325	-1.238
H6	2.111	0.457

	C1	C2	F3	H4	H5	H6
C1		1.3386	1.3611	1.1075	2.1276	2.1108
C2	1.3386		2.3814	2.1442	1.0915	1.0904
F3	1.3611	2.3814		2.0752	2.6799	3.3612
H4	1.1075	2.1442	2.0752		3.1225	2.4793
H5	2.1276	1.0915	2.6799	3.1225		1.8681
H6	2.1108	1.0904	3.3612	2.4793	1.8681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.882	C1	C2	H6	120.343
C2	C1	F3	123.790	C2	C1	H4	122.181
F3	C1	H4	114.029	H5	C2	H6	117.776

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

using model chemistry: HSEh1PBE/STO-3G

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	0.016
2	C	-0.206
3	F	-0.065
4	H	0.082
5	H	0.085
6	H	0.087

	x	y	z	Total
	0.285	0.441	0.000	0.525
CHELPG
AIM
ESP

	x	y	z
x	2.878	-0.283	0.000
y	-0.283	1.839	0.000
z	0.000	0.000	0.402

<r²>	43.030
(<r²>)^1/2	6.560

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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