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	hartrees
Energy at 0K	-177.774884
Energy at 298.15K
HF Energy	-177.584153
Nuclear repulsion energy	67.552382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3289	3289	1.12	37.96	0.68	0.81
2	A'	3229	3229	4.78	108.69	0.22	0.36
3	A'	3189	3189	1.03	71.36	0.10	0.17
4	A'	1705	1705	108.11	39.10	0.02	0.05
5	A'	1422	1422	5.48	5.17	0.25	0.40
6	A'	1339	1339	1.96	16.90	0.34	0.50
7	A'	1170	1170	98.41	2.29	0.19	0.32
8	A'	940	940	46.02	5.14	0.28	0.43
9	A'	485	485	4.03	1.43	0.54	0.70
10	A"	967	967	35.13	0.91	0.75	0.86
11	A"	893	893	46.15	3.71	0.75	0.86
12	A"	732	732	4.28	0.52	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.435
C2	1.186	-0.144
F3	-1.143	-0.278
H4	-0.190	1.498
H5	1.291	-1.217
H6	2.069	0.474

	C1	C2	F3	H4	H5	H6
C1		1.3198	1.3474	1.0795	2.0968	2.0695
C2	1.3198		2.3330	2.1419	1.0786	1.0775
F3	1.3474	2.3330		2.0160	2.6086	3.2990
H4	1.0795	2.1419	2.0160		3.0925	2.4800
H5	2.0968	1.0786	2.6086	3.0925		1.8616
H6	2.0695	1.0775	3.2990	2.4800	1.8616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.581	C1	C2	H6	119.017
C2	C1	F3	122.012	C2	C1	H4	126.130
F3	C1	H4	111.857	H5	C2	H6	119.402

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

using model chemistry: B2PLYP/daug-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	0.072
2	C	-1.551
3	F	-0.796
4	H	1.071
5	H	0.705
6	H	0.498

	x	y	z	Total
	1.183	0.798	0.000	1.427
CHELPG
AIM
ESP

	x	y	z
x	5.160	-0.432	0.002
y	-0.432	4.035	0.000
z	0.002	0.000	3.299

<r²>	43.093
(<r²>)^1/2	6.565

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

using model chemistry: B2PLYP/daug-cc-pVTZ

States and conformations

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