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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS cis	¹A^'
1	2	no	C1 gauche	¹A

	hartrees
Energy at 0K	-216.518509
Energy at 298.15K
HF Energy	-215.969748
Nuclear repulsion energy	116.994581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3349	3112	7.32
2	A'	3264	3032	6.80
3	A'	3246	3016	10.68
4	A'	3148	2925	39.83
5	A'	1806	1678	2.67
6	A'	1587	1474	2.31
7	A'	1518	1410	13.60
8	A'	1500	1393	11.54
9	A'	1372	1275	0.24
10	A'	1205	1120	60.49
11	A'	1069	993	36.29
12	A'	953	886	2.18
13	A'	637	592	7.25
14	A'	282	262	2.85
15	A"	3192	2966	36.60
16	A"	1336	1242	0.22
17	A"	1104	1026	18.76
18	A"	1061	986	12.66
19	A"	996	925	51.18
20	A"	585	543	10.71
21	A"	174	162	3.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.941	-0.212	0.000
C2	0.000	0.950	0.000
C3	1.320	0.847	0.000
F4	-0.266	-1.407	0.000
H5	1.948	1.724	0.000
H6	1.809	-0.114	0.000
H7	-0.476	1.924	0.000
H8	-1.578	-0.190	0.884
H9	-1.578	-0.190	-0.884

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4954	2.4961	1.3723	3.4780	2.7520	2.1860	1.0899	1.0899
C2	1.4954		1.3236	2.3725	2.0964	2.0995	1.0841	2.1386	2.1386
C3	2.4961	1.3236		2.7560	1.0795	1.0788	2.0944	3.2023	3.2023
F4	1.3723	2.3725	2.7560		3.8355	2.4454	3.3379	1.9957	1.9957
H5	3.4780	2.0964	1.0795	3.8355		1.8440	2.4330	4.1090	4.1090
H6	2.7520	2.0995	1.0788	2.4454	1.8440		3.0628	3.5019	3.5019
H7	2.1860	1.0841	2.0944	3.3379	2.4330	3.0628		2.5429	2.5429
H8	1.0899	2.1386	3.2023	1.9957	4.1090	3.5019	2.5429		1.7676
H9	1.0899	2.1386	3.2023	1.9957	4.1090	3.5019	2.5429	1.7676

All results from a given calculation for CH₂CHCH₂F (Allyl Fluoride)

using model chemistry: CID/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

	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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.501	C1	C2	H7	114.940
C2	C1	F4	111.575	C2	C1	H8	110.644
C2	C1	H9	110.644	C2	C3	H5	121.133
C2	C3	H6	121.489	C3	C2	H7	120.558
F4	C1	H8	107.740	F4	C1	H9	107.740
H5	C3	H6	117.378

	hartrees
Energy at 0K	-216.517483
Energy at 298.15K
HF Energy	-215.968935
Nuclear repulsion energy	114.682306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3330	3094	14.79
2	A	3264	3032	7.39
3	A	3239	3009	11.86
4	A	3213	2986	27.35
5	A	3158	2934	38.50
6	A	1803	1675	0.41
7	A	1590	1477	1.72
8	A	1535	1427	31.23
9	A	1471	1367	14.26
10	A	1369	1272	0.12
11	A	1341	1246	3.59
12	A	1237	1149	2.66
13	A	1138	1058	129.29
14	A	1072	996	29.16
15	A	1034	961	2.69
16	A	1004	933	53.37
17	A	970	902	3.76
18	A	677	629	8.27
19	A	455	423	2.91
20	A	345	321	7.16
21	A	116	108	1.42

Atom	x (Å)	y (Å)	z (Å)
C1	-0.609	0.438	0.298
C2	0.641	-0.378	0.235
C3	1.802	0.088	-0.202
F4	-1.641	-0.231	-0.325
H5	2.693	-0.522	-0.205
H6	1.907	1.099	-0.573
H7	0.556	-1.397	0.592
H8	-0.915	0.606	1.330
H9	-0.480	1.398	-0.197

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4938	2.4868	1.3790	3.4748	2.7428	2.1927	1.0893	1.0878
C2	1.4938		1.3249	2.3550	2.1030	2.1057	1.0832	2.1418	2.1438
C3	2.4868	1.3249		3.4604	1.0798	1.0818	2.0948	3.1617	2.6310
F4	1.3790	2.3550	3.4604		4.3457	3.7973	2.6509	1.9916	2.0046
H5	3.4748	2.1030	1.0798	4.3457		1.8390	2.4426	4.0794	3.7083
H6	2.7428	2.1057	1.0818	3.7973	1.8390		3.0676	3.4385	2.4342
H7	2.1927	1.0832	2.0948	2.6509	2.4426	3.0676		2.5918	3.0829
H8	1.0893	2.1418	3.1617	1.9916	4.0794	3.4385	2.5918		1.7743
H9	1.0878	2.1438	2.6310	2.0046	3.7083	2.4342	3.0829	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.722	C1	C2	H7	115.693
C2	C1	F4	110.054	C2	C1	H8	111.056
C2	C1	H9	111.302	C2	C3	H5	121.655
C2	C3	H6	121.755	C3	C2	H7	120.576
F4	C1	H8	106.998	F4	C1	H9	108.124
H5	C3	H6	116.590

All results from a given calculation for CH2CHCH2F (Allyl Fluoride)

using model chemistry: CID/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

All results from a given calculation for CH₂CHCH₂F (Allyl Fluoride)