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	hartrees
Energy at 0K	-176.895918
Energy at 298.15K
HF Energy	-176.895918
Nuclear repulsion energy	68.080498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3436	2958	4.06
2	A'	3397	2924	7.17
3	A'	3331	2867	0.43
4	A'	1880	1618	123.51
5	A'	1518	1306	6.76
6	A'	1428	1229	1.34
7	A'	1266	1090	125.14
8	A'	1019	877	52.40
9	A'	518	446	5.80
10	A"	1079	929	19.14
11	A"	1008	867	66.99
12	A"	798	687	0.39

Atom	x (Å)	y (Å)
C1	0.000	0.427
C2	1.176	-0.154
F3	-1.136	-0.261
H4	-0.170	1.494
H5	1.270	-1.232
H6	2.069	0.453

	C1	C2	F3	H4	H5	H6
C1		1.3118	1.3281	1.0805	2.0888	2.0693
C2	1.3118		2.3144	2.1281	1.0814	1.0800
F3	1.3281	2.3144		2.0033	2.5940	3.2836
H4	1.0805	2.1281	2.0033		3.0826	2.4694
H5	2.0888	1.0814	2.5940	3.0826		1.8646
H6	2.0693	1.0800	3.2836	2.4694	1.8646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.274	C1	C2	H6	119.489
C2	C1	F3	122.494	C2	C1	H4	125.361
F3	C1	H4	112.145	H5	C2	H6	119.237

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

using model chemistry: ROHF/cc-pVDZ

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	0.224
2	C	-0.122
3	F	-0.272
4	H	0.043
5	H	0.065
6	H	0.061

	x	y	z	Total
	1.229	0.943	0.000	1.549
CHELPG
AIM
ESP

<r²>	42.433
(<r²>)^1/2	6.514

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

using model chemistry: ROHF/cc-pVDZ

States and conformations

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