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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	-216.627597
Energy at 298.15K
HF Energy	-215.967824
Nuclear repulsion energy	115.954480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3237	3116
2	A'	3149	3031
3	A'	3133	3016
4	A'	3026	2913
5	A'	1699	1636
6	A'	1532	1475
7	A'	1456	1402
8	A'	1438	1385
9	A'	1313	1264
10	A'	1147	1104
11	A'	1020	982
12	A'	918	883
13	A'	610	587
14	A'	274	263
15	A"	3069	2955
16	A"	1278	1230
17	A"	1051	1012
18	A"	992	955
19	A"	899	865
20	A"	548	527
21	A"	162	156

Atom	x (Å)	y (Å)	z (Å)
C1	-0.951	-0.205	0.000
C2	0.000	0.960	0.000
C3	1.337	0.840	0.000
F4	-0.273	-1.415	0.000
H5	1.980	1.718	0.000
H6	1.817	-0.136	0.000
H7	-0.472	1.946	0.000
H8	-1.594	-0.182	0.892
H9	-1.594	-0.182	-0.892

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5039	2.5156	1.3876	3.5061	2.7689	2.2037	1.0997	1.0997
C2	1.5039		1.3423	2.3909	2.1206	2.1217	1.0934	2.1537	2.1537
C3	2.5156	1.3423		2.7711	1.0883	1.0877	2.1205	3.2293	3.2293
F4	1.3876	2.3909	2.7711		3.8594	2.4502	3.3674	2.0158	2.0158
H5	3.5061	2.1206	1.0883	3.8594		1.8610	2.4635	4.1447	4.1447
H6	2.7689	2.1217	1.0877	2.4502	1.8610		3.0943	3.5256	3.5256
H7	2.2037	1.0934	2.1205	3.3674	2.4635	3.0943		2.5651	2.5651
H8	1.0997	2.1537	3.2293	2.0158	4.1447	3.5256	2.5651		1.7845
H9	1.0997	2.1537	3.2293	2.0158	4.1447	3.5256	2.5651	1.7845

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

using model chemistry: CCSD(T)/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	124.121	C1	C2	H7	115.170
C2	C1	F4	111.491	C2	C1	H8	110.669
C2	C1	H9	110.669	C2	C3	H5	121.136
C2	C3	H6	121.295	C3	C2	H7	120.709
F4	C1	H8	107.713	F4	C1	H9	107.713
H5	C3	H6	117.569

	hartrees
Energy at 0K	-216.626577
Energy at 298.15K
HF Energy	-215.966980
Nuclear repulsion energy	113.625166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3217	3096
2	A	3149	3031
3	A	3125	3008
4	A	3091	2976
5	A	3037	2923
6	A	1696	1632
7	A	1534	1477
8	A	1475	1420
9	A	1412	1359
10	A	1311	1262
11	A	1285	1236
12	A	1191	1147
13	A	1072	1032
14	A	1001	963
15	A	985	948
16	A	934	899
17	A	909	875
18	A	638	614
19	A	435	419
20	A	331	319
21	A	107	103

Atom	x (Å)	y (Å)	z (Å)
C1	-0.611	0.438	0.310
C2	0.643	-0.385	0.242
C3	1.816	0.091	-0.209
F4	-1.653	-0.228	-0.337
H5	2.716	-0.521	-0.218
H6	1.913	1.112	-0.582
H7	0.559	-1.413	0.602
H8	-0.927	0.595	1.350
H9	-0.473	1.411	-0.179

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5014	2.5061	1.3952	3.5026	2.7606	2.2092	1.0989	1.0978
C2	1.5014		1.3438	2.3730	2.1277	2.1286	1.0924	2.1574	2.1559
C3	2.5061	1.3438		3.4860	1.0887	1.0908	2.1207	3.1955	2.6426
F4	1.3952	2.3730	3.4860		4.3803	3.8174	2.6792	2.0125	2.0260
H5	3.5026	2.1277	1.0887	4.3803		1.8557	2.4731	4.1206	3.7291
H6	2.7606	2.1286	1.0908	3.8174	1.8557		3.0993	3.4740	2.4385
H7	2.2092	1.0924	2.1207	2.6792	2.4731	3.0993		2.6083	3.1064
H8	1.0989	2.1574	3.1955	2.0125	4.1206	3.4740	2.6083		1.7918
H9	1.0978	2.1559	2.6426	2.0260	3.7291	2.4385	3.1064	1.7918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.390	C1	C2	H7	115.907
C2	C1	F4	109.961	C2	C1	H8	111.185
C2	C1	H9	111.136	C2	C3	H5	121.673
C2	C3	H6	121.584	C3	C2	H7	120.696
F4	C1	H8	106.985	F4	C1	H9	108.125
H5	C3	H6	116.744

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

using model chemistry: CCSD(T)/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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