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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	-215.153291
Energy at 298.15K
HF Energy	-214.736880
Nuclear repulsion energy	115.534615

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3101	6.52
2	A'	3167	3029	6.47
3	A'	3148	3012	6.56
4	A'	3036	2904	32.61
5	A'	1713	1639	1.42
6	A'	1596	1527	0.61
7	A'	1506	1440	5.67
8	A'	1448	1385	8.75
9	A'	1357	1298	0.15
10	A'	1146	1097	14.66
11	A'	1044	998	26.90
12	A'	896	857	4.63
13	A'	612	585	2.82
14	A'	304	291	5.37
15	A"	3065	2932	39.38
16	A"	1282	1226	0.01
17	A"	1093	1045	6.88
18	A"	1026	982	23.45
19	A"	975	932	39.26
20	A"	581	555	10.97
21	A"	184	176	3.90

Atom	x (Å)	y (Å)	z (Å)
C1	-0.971	-0.182	0.000
C2	0.000	0.986	0.000
C3	1.325	0.797	0.000
F4	-0.246	-1.411	0.000
H5	2.029	1.626	0.000
H6	1.737	-0.209	0.000
H7	-0.450	1.979	0.000
H8	-1.613	-0.150	0.892
H9	-1.613	-0.150	-0.892

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5182	2.4955	1.4272	3.5025	2.7072	2.2224	1.0997	1.0997
C2	1.5182		1.3381	2.4096	2.1281	2.1076	1.0906	2.1649	2.1649
C3	2.4955	1.3381		2.7104	1.0876	1.0870	2.1324	3.2132	3.2132
F4	1.4272	2.4096	2.7104		3.7952	2.3189	3.3965	2.0632	2.0632
H5	3.5025	2.1281	1.0876	3.7952		1.8578	2.5048	4.1494	4.1494
H6	2.7072	2.1076	1.0870	2.3189	1.8578		3.0932	3.4671	3.4671
H7	2.2224	1.0906	2.1324	3.3965	2.5048	3.0932		2.5842	2.5842
H8	1.0997	2.1649	3.2132	2.0632	4.1494	3.4671	2.5842		1.7833
H9	1.0997	2.1649	3.2132	2.0632	4.1494	3.4671	2.5842	1.7833

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

using model chemistry: CCD/3-21G*

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	121.651	C1	C2	H7	115.872
C2	C1	F4	109.755	C2	C1	H8	110.561
C2	C1	H9	110.561	C2	C3	H5	122.293
C2	C3	H6	120.345	C3	C2	H7	122.477
F4	C1	H8	108.780	F4	C1	H9	108.780
H5	C3	H6	117.363

	hartrees
Energy at 0K	-215.149568
Energy at 298.15K
HF Energy	-214.733448
Nuclear repulsion energy	112.433809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3071	15.08
2	A	3163	3026	3.23
3	A	3128	2992	8.34
4	A	3078	2944	34.07
5	A	3040	2908	29.19
6	A	1708	1634	0.42
7	A	1594	1524	0.32
8	A	1522	1455	9.52
9	A	1442	1379	14.72
10	A	1353	1294	0.04
11	A	1286	1230	1.10
12	A	1191	1139	1.11
13	A	1083	1036	45.31
14	A	1045	999	13.69
15	A	1022	977	11.02
16	A	967	925	44.86
17	A	926	886	7.95
18	A	619	592	9.40
19	A	456	436	1.99
20	A	303	289	6.08
21	A	91	87	2.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.592	0.495	0.216
C2	0.644	-0.383	0.182
C3	1.863	0.058	-0.157
F4	-1.721	-0.257	-0.240
H5	2.739	-0.587	-0.127
H6	2.034	1.084	-0.488
H7	0.484	-1.411	0.508
H8	-0.799	0.829	1.243
H9	-0.458	1.378	-0.423

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5167	2.5212	1.4305	3.5192	2.7817	2.2080	1.0992	1.0985
C2	1.5167		1.3398	2.4054	2.1275	2.1290	1.0900	2.1627	2.1640
C3	2.5212	1.3398		3.5979	1.0885	1.0913	2.1218	3.1047	2.6828
F4	1.4305	2.4054	3.5979		4.4733	3.9940	2.5985	2.0563	2.0733
H5	3.5192	2.1275	1.0885	4.4733		1.8489	2.4838	4.0496	3.7640
H6	2.7817	2.1290	1.0913	3.9940	1.8489		3.1014	3.3290	2.5097
H7	2.2080	1.0900	2.1218	2.5985	2.4838	3.1014		2.6843	3.0875
H8	1.0992	2.1627	3.1047	2.0563	4.0496	3.3290	2.6843		1.7868
H9	1.0985	2.1640	2.6828	2.0733	3.7640	2.5097	3.0875	1.7868

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.801	C1	C2	H7	114.799
C2	C1	F4	109.372	C2	C1	H8	110.513
C2	C1	H9	110.654	C2	C3	H5	122.027
C2	C3	H6	121.933	C3	C2	H7	121.332
F4	C1	H8	108.038	F4	C1	H9	109.435
H5	C3	H6	116.038

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

using model chemistry: CCD/3-21G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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