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	hartrees
Energy at 0K	-176.954641
Energy at 298.15K
HF Energy	-176.954641
Nuclear repulsion energy	68.482179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3403	3066	5.88
2	A'	3365	3032	6.21
3	A'	3308	2980	0.56
4	A'	1859	1675	129.35
5	A'	1538	1385	6.64
6	A'	1443	1300	3.14
7	A'	1279	1153	120.15
8	A'	1027	925	50.46
9	A'	527	475	5.27
10	A"	1083	976	18.68
11	A"	1024	923	76.06
12	A"	802	723	1.82

Atom	x (Å)	y (Å)
C1	0.000	0.425
C2	1.169	-0.155
F3	-1.130	-0.259
H4	-0.167	1.483
H5	1.265	-1.223
H6	2.054	0.448

	C1	C2	F3	H4	H5	H6
C1		1.3054	1.3207	1.0716	2.0777	2.0546
C2	1.3054		2.3018	2.1144	1.0722	1.0708
F3	1.3207	2.3018		1.9905	2.5821	3.2618
H4	1.0716	2.1144	1.9905		3.0621	2.4511
H5	2.0777	1.0722	2.5821	3.0621		1.8478
H6	2.0546	1.0708	3.2618	2.4511	1.8478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.510	C1	C2	H6	119.359
C2	C1	F3	122.446	C2	C1	H4	125.348
F3	C1	H4	112.206	H5	C2	H6	119.131

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

using model chemistry: ROHF/cc-pVTZ

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	0.152
2	C	-0.372
3	F	-0.232
4	H	0.140
5	H	0.159
6	H	0.153

	x	y	z	Total
	1.181	0.889	0.000	1.478
CHELPG
AIM
ESP

<r²>	42.105
(<r²>)^1/2	6.489

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

using model chemistry: ROHF/cc-pVTZ

States and conformations

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