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	hartrees
Energy at 0K	-177.724162
Energy at 298.15K
HF Energy	-177.554109
Nuclear repulsion energy	67.470331

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'	3294	3294	4.82	41.70	0.70	0.82
2	A'	3233	3233	11.20	111.63	0.29	0.45
3	A'	3193	3193	0.85	59.93	0.18	0.31
4	A'	1722	1722	101.07	16.23	0.06	0.11
5	A'	1437	1437	4.73	3.37	0.49	0.65
6	A'	1347	1347	2.15	15.78	0.55	0.71
7	A'	1185	1185	97.54	1.55	0.25	0.40
8	A'	951	951	41.33	4.48	0.37	0.54
9	A'	487	487	4.32	1.91	0.67	0.80
10	A"	973	973	39.62	0.83	0.75	0.86
11	A"	869	869	55.11	1.98	0.75	0.86
12	A"	736	736	1.88	5.02	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.432
C2	1.189	-0.148
F3	-1.147	-0.272
H4	-0.184	1.500
H5	1.289	-1.225
H6	2.081	0.462

	C1	C2	F3	H4	H5	H6
C1		1.3230	1.3455	1.0829	2.0994	2.0809
C2	1.3230		2.3389	2.1444	1.0817	1.0804
F3	1.3455	2.3389		2.0159	2.6153	3.3097
H4	1.0829	2.1444	2.0159		3.0970	2.4908
H5	2.0994	1.0817	2.6153	3.0970		1.8638
H6	2.0809	1.0804	3.3097	2.4908	1.8638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.304	C1	C2	H6	119.608
C2	C1	F3	122.439	C2	C1	H4	125.787
F3	C1	H4	111.774	H5	C2	H6	119.088

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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	0.075
2	C	-0.507
3	F	-0.227
4	H	0.206
5	H	0.231
6	H	0.222

	x	y	z	Total
	1.130	0.862	0.000	1.421
CHELPG
AIM
ESP

	x	y	z
x	4.479	-0.531	0.000
y	-0.531	3.297	0.000
z	0.000	0.000	1.813

<r²>	43.054
(<r²>)^1/2	6.562

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

States and conformations

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