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

	hartrees
Energy at 0K	-216.662477
Energy at 298.15K
HF Energy	-216.001468
Nuclear repulsion energy	116.501804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3295	3124	5.65
2	A'	3209	3042	5.66
3	A'	3193	3027	9.51
4	A'	3084	2923	36.53
5	A'	1747	1656	2.25
6	A'	1544	1464	2.87
7	A'	1484	1406	7.89
8	A'	1466	1390	15.16
9	A'	1338	1268	0.33
10	A'	1169	1108	55.26
11	A'	1036	982	34.16
12	A'	926	878	2.73
13	A'	620	588	7.36
14	A'	274	260	2.76
15	A"	3127	2965	28.02
16	A"	1298	1230	0.06
17	A"	1071	1015	17.25
18	A"	1013	960	16.62
19	A"	891	844	38.95
20	A"	550	521	8.43
21	A"	151	143	3.42

Atom	x (Å)	y (Å)	z (Å)
C1	-0.944	-0.210	0.000
C2	0.000	0.954	0.000
C3	1.325	0.851	0.000
F4	-0.267	-1.416	0.000
H5	1.950	1.734	0.000
H6	1.816	-0.112	0.000
H7	-0.482	1.926	0.000
H8	-1.582	-0.188	0.887
H9	-1.582	-0.188	-0.887

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4984	2.5048	1.3830	3.4859	2.7621	2.1857	1.0930	1.0930
C2	1.4984		1.3287	2.3844	2.0999	2.1056	1.0858	2.1433	2.1433
C3	2.5048	1.3287		2.7701	1.0814	1.0811	2.1027	3.2121	3.2121
F4	1.3830	2.3844	2.7701		3.8515	2.4578	3.3491	2.0060	2.0060
H5	3.4859	2.0999	1.0814	3.8515		1.8503	2.4393	4.1175	4.1175
H6	2.7621	2.1056	1.0811	2.4578	1.8503		3.0719	3.5131	3.5131
H7	2.1857	1.0858	2.1027	3.3491	2.4393	3.0719		2.5433	2.5433
H8	1.0930	2.1433	3.2121	2.0060	4.1175	3.5131	2.5433		1.7746
H9	1.0930	2.1433	3.2121	2.0060	4.1175	3.5131	2.5433	1.7746

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

using model chemistry: CCD/TZVP

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	124.643	C1	C2	H7	114.576
C2	C1	F4	111.627	C2	C1	H8	110.626
C2	C1	H9	110.626	C2	C3	H5	120.876
C2	C3	H6	121.455	C3	C2	H7	120.781
F4	C1	H8	107.649	F4	C1	H9	107.649
H5	C3	H6	117.669

	hartrees
Energy at 0K	-216.662583
Energy at 298.15K
HF Energy	-216.001330
Nuclear repulsion energy	114.318108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	3108	12.54
2	A	3211	3044	6.25
3	A	3187	3021	9.20
4	A	3148	2985	24.77
5	A	3093	2932	34.34
6	A	1744	1653	0.30
7	A	1543	1463	1.18
8	A	1501	1423	23.39
9	A	1443	1368	15.97
10	A	1338	1269	0.07
11	A	1309	1241	2.84
12	A	1209	1146	3.65
13	A	1094	1037	122.17
14	A	1017	964	40.19
15	A	1002	950	3.57
16	A	946	897	4.87
17	A	912	865	30.42
18	A	655	621	6.20
19	A	438	416	1.69
20	A	344	326	6.96
21	A	116	110	1.33

Atom	x (Å)	y (Å)	z (Å)
C1	-0.609	0.419	0.335
C2	0.648	-0.387	0.250
C3	1.792	0.101	-0.220
F4	-1.635	-0.216	-0.358
H5	2.693	-0.495	-0.248
H6	1.863	1.116	-0.593
H7	0.585	-1.408	0.612
H8	-0.941	0.528	1.369
H9	-0.469	1.408	-0.104

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4954	2.4847	1.3910	3.4762	2.7310	2.2001	1.0923	1.0913
C2	1.4954		1.3300	2.3681	2.1086	2.1090	1.0847	2.1480	2.1436
C3	2.4847	1.3300		3.4438	1.0816	1.0837	2.1036	3.1905	2.6140
F4	1.3910	2.3681	3.4438		4.3385	3.7501	2.6996	2.0049	2.0156
H5	3.4762	2.1086	1.0816	4.3385		1.8456	2.4530	4.1081	3.6940
H6	2.7310	2.1090	1.0837	3.7501	1.8456		3.0749	3.4730	2.4004
H7	2.2001	1.0847	2.1036	2.6996	2.4530	3.0749		2.5790	3.0909
H8	1.0923	2.1480	3.1905	2.0049	4.1081	3.4730	2.5790		1.7805
H9	1.0913	2.1436	2.6140	2.0156	3.6940	2.4004	3.0909	1.7805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.039	C1	C2	H7	116.109
C2	C1	F4	110.202	C2	C1	H8	111.263
C2	C1	H9	110.968	C2	C3	H5	121.603
C2	C3	H6	121.461	C3	C2	H7	120.847
F4	C1	H8	107.059	F4	C1	H9	107.966
H5	C3	H6	116.936

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

using model chemistry: CCD/TZVP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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