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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	-216.767647
Energy at 298.15K
HF Energy	-215.999251
Nuclear repulsion energy	116.761267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3279	3092	3.77
2	A'	3192	3010	5.06
3	A'	3177	2996	6.83
4	A'	3067	2893	31.13
5	A'	1741	1642	3.43
6	A'	1532	1445	3.14
7	A'	1471	1387	9.45
8	A'	1450	1367	9.38
9	A'	1330	1255	0.41
10	A'	1172	1105	63.13
11	A'	1033	974	28.85
12	A'	929	876	1.61
13	A'	618	583	7.45
14	A'	271	256	2.53
15	A"	3111	2934	19.09
16	A"	1301	1227	0.12
17	A"	1069	1009	11.57
18	A"	1029	971	11.54
19	A"	972	917	39.89
20	A"	568	535	10.22
21	A"	175	165	3.26

Atom	x (Å)	y (Å)	z (Å)
C1	-0.943	-0.211	0.000
C2	0.000	0.951	0.000
C3	1.324	0.847	0.000
F4	-0.267	-1.409	0.000
H5	1.949	1.730	0.000
H6	1.811	-0.118	0.000
H7	-0.478	1.925	0.000
H8	-1.583	-0.189	0.886
H9	-1.583	-0.189	-0.886

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4962	2.5024	1.3762	3.4827	2.7564	2.1855	1.0926	1.0926
C2	1.4962		1.3283	2.3747	2.0987	2.1029	1.0854	2.1420	2.1420
C3	2.5024	1.3283		2.7610	1.0809	1.0808	2.1002	3.2108	3.2108
F4	1.3762	2.3747	2.7610		3.8419	2.4469	3.3406	2.0011	2.0011
H5	3.4827	2.0987	1.0809	3.8419		1.8522	2.4351	4.1155	4.1155
H6	2.7564	2.1029	1.0808	2.4469	1.8522		3.0683	3.5085	3.5085
H7	2.1855	1.0854	2.1002	3.3406	2.4351	3.0683		2.5440	2.5440
H8	1.0926	2.1420	3.2108	2.0011	4.1155	3.5085	2.5440		1.7714
H9	1.0926	2.1420	3.2108	2.0011	4.1155	3.5085	2.5440	1.7714

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

using model chemistry: CCD/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	124.632	C1	C2	H7	114.751
C2	C1	F4	111.461	C2	C1	H8	110.708
C2	C1	H9	110.708	C2	C3	H5	120.834
C2	C3	H6	121.247	C3	C2	H7	120.617
F4	C1	H8	107.754	F4	C1	H9	107.754
H5	C3	H6	117.919

	hartrees
Energy at 0K	-216.767420
Energy at 298.15K
HF Energy	-215.999130
Nuclear repulsion energy	114.519462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3262	3076	8.76
2	A	3195	3013	4.58
3	A	3168	2988	7.24
4	A	3135	2956	17.41
5	A	3079	2904	28.32
6	A	1738	1639	0.34
7	A	1538	1450	2.80
8	A	1487	1402	20.85
9	A	1423	1342	11.08
10	A	1330	1254	0.09
11	A	1301	1227	3.81
12	A	1205	1136	3.66
13	A	1101	1038	123.89
14	A	1038	979	22.67
15	A	1005	947	3.15
16	A	981	926	43.80
17	A	942	889	1.73
18	A	666	628	7.07
19	A	439	414	1.95
20	A	342	322	7.21
21	A	117	110	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	-0.611	0.421	0.329
C2	0.645	-0.385	0.248
C3	1.792	0.100	-0.217
F4	-1.630	-0.219	-0.355
H5	2.693	-0.497	-0.239
H6	1.864	1.115	-0.588
H7	0.582	-1.406	0.609
H8	-0.944	0.533	1.363
H9	-0.476	1.408	-0.113

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4948	2.4854	1.3840	3.4761	2.7302	2.1997	1.0916	1.0904
C2	1.4948		1.3294	2.3598	2.1078	2.1065	1.0844	2.1470	2.1451
C3	2.4854	1.3294		3.4398	1.0813	1.0832	2.1009	3.1888	2.6197
F4	1.3840	2.3598	3.4398		4.3337	3.7480	2.6896	1.9969	2.0096
H5	3.4761	2.1078	1.0813	4.3337		1.8464	2.4491	4.1050	3.6994
H6	2.7302	2.1065	1.0832	3.7480	1.8464		3.0713	3.4688	2.4057
H7	2.1997	1.0844	2.1009	2.6896	2.4491	3.0713		2.5795	3.0915
H8	1.0916	2.1470	3.1888	1.9969	4.1050	3.4688	2.5795		1.7788
H9	1.0904	2.1451	2.6197	2.0096	3.6994	2.4057	3.0915	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.189	C1	C2	H7	116.139
C2	C1	F4	110.054	C2	C1	H8	111.263
C2	C1	H9	111.185	C2	C3	H5	121.600
C2	C3	H6	121.314	C3	C2	H7	120.666
F4	C1	H8	106.944	F4	C1	H9	108.034
H5	C3	H6	117.085

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

using model chemistry: CCD/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)