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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	-216.865229
Energy at 298.15K
HF Energy	-215.999357
Nuclear repulsion energy	116.889111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	3283	3.83
2	A'	3197	3197	4.79
3	A'	3183	3183	7.64
4	A'	3072	3072	31.61
5	A'	1738	1738	3.71
6	A'	1532	1532	3.05
7	A'	1471	1471	10.01
8	A'	1449	1449	8.72
9	A'	1329	1329	0.36
10	A'	1168	1168	60.99
11	A'	1031	1031	30.63
12	A'	932	932	1.75
13	A'	619	619	7.31
14	A'	271	271	2.48
15	A"	3112	3112	19.19
16	A"	1301	1301	0.10
17	A"	1070	1070	11.22
18	A"	1030	1030	11.65
19	A"	971	971	40.03
20	A"	570	570	10.33
21	A"	178	178	3.26

Atom	x (Å)	y (Å)	z (Å)
C1	-0.942	-0.208	0.000
C2	0.000	0.949	0.000
C3	1.324	0.845	0.000
F4	-0.268	-1.408	0.000
H5	1.948	1.726	0.000
H6	1.810	-0.118	0.000
H7	-0.477	1.922	0.000
H8	-1.581	-0.186	0.885
H9	-1.581	-0.186	-0.885

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4920	2.4986	1.3760	3.4776	2.7535	2.1804	1.0913	1.0913
C2	1.4920		1.3276	2.3717	2.0974	2.1011	1.0841	2.1376	2.1376
C3	2.4986	1.3276		2.7584	1.0795	1.0795	2.0983	3.2065	3.2065
F4	1.3760	2.3717	2.7584		3.8379	2.4454	3.3364	1.9997	1.9997
H5	3.4776	2.0974	1.0795	3.8379		1.8494	2.4334	4.1099	4.1099
H6	2.7535	2.1011	1.0795	2.4454	1.8494		3.0652	3.5049	3.5049
H7	2.1804	1.0841	2.0983	3.3364	2.4334	3.0652		2.5386	2.5386
H8	1.0913	2.1376	3.2065	1.9997	4.1099	3.5049	2.5386		1.7692
H9	1.0913	2.1376	3.2065	1.9997	4.1099	3.5049	2.5386	1.7692

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

using model chemistry: CCSD=FULL/6-311+G(3df,2p)

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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.685	C1	C2	H7	114.719
C2	C1	F4	111.506	C2	C1	H8	110.722
C2	C1	H9	110.722	C2	C3	H5	120.880
C2	C3	H6	121.251	C3	C2	H7	120.596
F4	C1	H8	107.726	F4	C1	H9	107.726
H5	C3	H6	117.869

	hartrees
Energy at 0K	-216.864943
Energy at 298.15K
HF Energy	-215.999227
Nuclear repulsion energy	114.645763

Atom	x (Å)	y (Å)	z (Å)
C1	-0.610	0.421	0.329
C2	0.643	-0.383	0.249
C3	1.790	0.098	-0.218
F4	-1.628	-0.219	-0.355
H5	2.689	-0.499	-0.238
H6	1.864	1.111	-0.591
H7	0.579	-1.401	0.613
H8	-0.942	0.536	1.361
H9	-0.475	1.407	-0.115

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4907	2.4819	1.3841	3.4712	2.7282	2.1946	1.0904	1.0892
C2	1.4907		1.3287	2.3559	2.1065	2.1051	1.0832	2.1429	2.1414
C3	2.4819	1.3287		3.4357	1.0800	1.0820	2.0989	3.1854	2.6173
F4	1.3841	2.3559	3.4357		4.3280	3.7452	2.6844	1.9959	2.0085
H5	3.4712	2.1065	1.0800	4.3280		1.8437	2.4472	4.1003	3.6957
H6	2.7282	2.1051	1.0820	3.7452	1.8437		3.0684	3.4669	2.4053
H7	2.1946	1.0832	2.0989	2.6844	2.4472	3.0684		2.5740	3.0865
H8	1.0904	2.1429	3.1854	1.9959	4.1003	3.4669	2.5740		1.7765
H9	1.0892	2.1414	2.6173	2.0085	3.6957	2.4053	3.0865	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.262	C1	C2	H7	116.099
C2	C1	F4	110.019	C2	C1	H8	111.297
C2	C1	H9	111.253	C2	C3	H5	121.637
C2	C3	H6	121.336	C3	C2	H7	120.633
F4	C1	H8	106.933	F4	C1	H9	108.006
H5	C3	H6	117.025

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

using model chemistry: CCSD=FULL/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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