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	hartrees
Energy at 0K	-177.360634
Energy at 298.15K
HF Energy	-176.908595
Nuclear repulsion energy	67.250341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3370	3370	2.25
2	A'	3320	3320	4.01
3	A'	3262	3262	0.75
4	A'	1777	1777	104.80
5	A'	1452	1452	5.66
6	A'	1366	1366	1.01
7	A'	1194	1194	100.44
8	A'	961	961	47.82
9	A'	493	493	4.52
10	A"	995	995	36.63
11	A"	960	960	44.88
12	A"	751	751	3.65

Atom	x (Å)	y (Å)
C1	0.000	0.437
C2	1.191	-0.150
F3	-1.148	-0.275
H4	-0.184	1.507
H5	1.293	-1.230
H6	2.081	0.470

	C1	C2	F3	H4	H5	H6
C1		1.3275	1.3512	1.0855	2.1103	2.0812
C2	1.3275		2.3423	2.1530	1.0854	1.0847
F3	1.3512	2.3423		2.0259	2.6218	3.3140
H4	1.0855	2.1530	2.0259		3.1106	2.4913
H5	2.1103	1.0854	2.6218	3.1106		1.8738
H6	2.0812	1.0847	3.3140	2.4913	1.8738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.666	C1	C2	H6	118.914
C2	C1	F3	121.949	C2	C1	H4	126.019
F3	C1	H4	112.031	H5	C2	H6	119.420

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

using model chemistry: CISD/daug-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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All results from a given calculation for CH2CHF (Ethene, fluoro-)

using model chemistry: CISD/daug-cc-pVDZ

States and conformations

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