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	hartrees
Energy at 0K	-177.381634
Energy at 298.15K
HF Energy	-176.894417
Nuclear repulsion energy	67.062594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3317	3317	2.41
2	A'	3247	3247	9.19
3	A'	3207	3207	0.73
4	A'	1746	1746	89.12
5	A'	1426	1426	6.46
6	A'	1338	1338	1.33
7	A'	1193	1193	89.35
8	A'	953	953	33.59
9	A'	480	480	4.80
10	A"	971	971	28.30
11	A"	877	877	40.78
12	A"	732	732	0.50

Atom	x (Å)	y (Å)
C1	0.000	0.434
C2	1.195	-0.165
F3	-1.155	-0.259
H4	-0.161	1.517
H5	1.282	-1.254
H6	2.099	0.448

	C1	C2	F3	H4	H5	H6
C1		1.3366	1.3464	1.0947	2.1202	2.0993
C2	1.3366		2.3515	2.1600	1.0932	1.0921
F3	1.3464	2.3515		2.0347	2.6325	3.3296
H4	1.0947	2.1600	2.0347		3.1245	2.5000
H5	2.1202	1.0932	2.6325	3.1245		1.8881
H6	2.0993	1.0921	3.3296	2.5000	1.8881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.191	C1	C2	H6	119.275
C2	C1	F3	122.430	C2	C1	H4	125.055
F3	C1	H4	112.516	H5	C2	H6	119.533

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

using model chemistry: CCSD=FULL/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: CCSD=FULL/cc-pVDZ

States and conformations

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