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	hartrees
Energy at 0K	-176.968342
Energy at 298.15K
HF Energy	-176.968342
Nuclear repulsion energy	68.518824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3404	3404	5.18
2	A'	3367	3367	5.20
3	A'	3309	3309	0.59
4	A'	1854	1854	130.41
5	A'	1538	1538	6.69
6	A'	1444	1444	3.64
7	A'	1276	1276	119.07
8	A'	1026	1026	52.87
9	A'	528	528	5.16
10	A"	1083	1083	19.40
11	A"	1025	1025	75.46
12	A"	801	801	2.52

Atom	x (Å)	y (Å)
C1	0.000	0.425
C2	1.169	-0.156
F3	-1.129	-0.258
H4	-0.167	1.483
H5	1.265	-1.223
H6	2.053	0.447

	C1	C2	F3	H4	H5	H6
C1		1.3049	1.3198	1.0710	2.0776	2.0532
C2	1.3049		2.3002	2.1139	1.0718	1.0703
F3	1.3198	2.3002		1.9894	2.5815	3.2596
H4	1.0710	2.1139	1.9894		3.0615	2.4497
H5	2.0776	1.0718	2.5815	3.0615		1.8468
H6	2.0532	1.0703	3.2596	2.4497	1.8468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.582	C1	C2	H6	119.305
C2	C1	F3	122.409	C2	C1	H4	125.383
F3	C1	H4	112.208	H5	C2	H6	119.114

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

using model chemistry: ROHF/cc-pVQZ

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	0.217
2	C	-0.304
3	F	-0.297
4	H	0.122
5	H	0.137
6	H	0.125

	x	y	z	Total
	1.197	0.868	0.000	1.479
CHELPG
AIM
ESP

<r²>	42.107
(<r²>)^1/2	6.489

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

using model chemistry: ROHF/cc-pVQZ

States and conformations

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