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	hartrees
Energy at 0K	-177.562553
Energy at 298.15K
HF Energy	-176.956376
Nuclear repulsion energy	67.559691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3292	3168	1.58
2	A'	3239	3117	4.40
3	A'	3192	3072	0.79
4	A'	1726	1661	99.52
5	A'	1429	1376	6.27
6	A'	1343	1292	1.63
7	A'	1187	1142	94.13
8	A'	950	914	40.50
9	A'	485	466	4.19
10	A"	965	929	38.95
11	A"	895	861	38.38
12	A"	731	703	3.45

Atom	x (Å)	y (Å)
C1	0.000	0.436
C2	1.186	-0.152
F3	-1.143	-0.271
H4	-0.180	1.501
H5	1.282	-1.227
H6	2.072	0.462

	C1	C2	F3	H4	H5	H6
C1		1.3232	1.3442	1.0803	2.0998	2.0727
C2	1.3232		2.3317	2.1441	1.0797	1.0788
F3	1.3442	2.3317		2.0169	2.6067	3.2982
H4	1.0803	2.1441	2.0169		3.0954	2.4808
H5	2.0998	1.0797	2.6067	3.0954		1.8653
H6	2.0727	1.0788	3.2982	2.4808	1.8653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.495	C1	C2	H6	118.936
C2	C1	F3	121.887	C2	C1	H4	125.980
F3	C1	H4	112.133	H5	C2	H6	119.569

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

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

using model chemistry: QCISD/aug-cc-pVTZ

States and conformations

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