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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	-216.423318
Energy at 298.15K
HF Energy	-215.917178
Nuclear repulsion energy	116.889868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3375	3117	6.60
2	A'	3290	3039	5.72
3	A'	3268	3019	10.12
4	A'	3155	2914	38.74
5	A'	1827	1687	1.73
6	A'	1605	1483	0.96
7	A'	1529	1412	11.39
8	A'	1506	1391	15.15
9	A'	1383	1277	0.33
10	A'	1205	1113	50.90
11	A'	1072	990	33.51
12	A'	963	889	2.52
13	A'	633	585	6.46
14	A'	287	265	3.06
15	A"	3198	2954	40.36
16	A"	1325	1224	0.08
17	A"	1116	1031	15.41
18	A"	1069	988	12.05
19	A"	1008	931	43.00
20	A"	589	544	8.14
21	A"	172	159	3.51

Atom	x (Å)	y (Å)	z (Å)
C1	-0.946	-0.205	0.000
C2	0.000	0.953	0.000
C3	1.319	0.836	0.000
F4	-0.261	-1.405	0.000
H5	1.958	1.706	0.000
H6	1.798	-0.131	0.000
H7	-0.471	1.930	0.000
H8	-1.586	-0.184	0.883
H9	-1.586	-0.184	-0.883

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4949	2.4921	1.3819	3.4764	2.7442	2.1866	1.0914	1.0914
C2	1.4949		1.3240	2.3728	2.0983	2.0993	1.0844	2.1423	2.1423
C3	2.4921	1.3240		2.7422	1.0801	1.0793	2.0977	3.2031	3.2031
F4	1.3819	2.3728	2.7422		3.8222	2.4211	3.3417	2.0070	2.0070
H5	3.4764	2.0983	1.0801	3.8222		1.8446	2.4399	4.1132	4.1132
H6	2.7442	2.0993	1.0793	2.4211	1.8446		3.0652	3.4977	3.4977
H7	2.1866	1.0844	2.0977	3.3417	2.4399	3.0652		2.5478	2.5478
H8	1.0914	2.1423	3.2031	2.0070	4.1132	3.4977	2.5478		1.7667
H9	1.0914	2.1423	3.2031	2.0070	4.1132	3.4977	2.5478	1.7667

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

using model chemistry: CID/6-31G*

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	124.167	C1	C2	H7	115.005
C2	C1	F4	111.075	C2	C1	H8	110.889
C2	C1	H9	110.889	C2	C3	H5	121.244
C2	C3	H6	121.407	C3	C2	H7	120.828
F4	C1	H8	107.897	F4	C1	H9	107.897
H5	C3	H6	117.349

	hartrees
Energy at 0K	-216.422273
Energy at 298.15K
HF Energy	-215.916457
Nuclear repulsion energy	114.493381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3353	3097	13.31
2	A	3287	3036	5.13
3	A	3265	3016	9.91
4	A	3220	2974	32.27
5	A	3165	2924	36.82
6	A	1824	1685	0.37
7	A	1608	1485	0.61
8	A	1546	1428	24.03
9	A	1476	1363	21.55
10	A	1380	1275	0.06
11	A	1330	1229	2.85
12	A	1245	1150	2.43
13	A	1140	1053	114.15
14	A	1082	1000	24.85
15	A	1044	965	2.59
16	A	1016	939	45.43
17	A	976	902	3.68
18	A	679	627	6.94
19	A	457	422	2.39
20	A	341	315	7.13
21	A	116	107	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.448	0.290
C2	0.640	-0.375	0.237
C3	1.804	0.082	-0.202
F4	-1.646	-0.238	-0.319
H5	2.694	-0.532	-0.197
H6	1.916	1.089	-0.582
H7	0.545	-1.389	0.605
H8	-0.906	0.643	1.320
H9	-0.473	1.400	-0.224

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4927	2.4853	1.3882	3.4750	2.7426	2.1903	1.0907	1.0894
C2	1.4927		1.3250	2.3561	2.1052	2.1071	1.0835	2.1442	2.1446
C3	2.4853	1.3250		3.4665	1.0805	1.0825	2.0971	3.1583	2.6314
F4	1.3882	2.3561	3.4665		4.3510	3.8098	2.6419	2.0027	2.0169
H5	3.4750	2.1052	1.0805	4.3510		1.8382	2.4485	4.0791	3.7095
H6	2.7426	2.1071	1.0825	3.8098	1.8382		3.0704	3.4320	2.4355
H7	2.1903	1.0835	2.0971	2.6419	2.4485	3.0704		2.5971	3.0827
H8	1.0907	2.1442	3.1583	2.0027	4.0791	3.4320	2.5971		1.7734
H9	1.0894	2.1446	2.6314	2.0169	3.7095	2.4355	3.0827	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.673	C1	C2	H7	115.556
C2	C1	F4	109.684	C2	C1	H8	111.245
C2	C1	H9	111.360	C2	C3	H5	121.795
C2	C3	H6	121.819	C3	C2	H7	120.759
F4	C1	H8	107.170	F4	C1	H9	108.385
H5	C3	H6	116.386

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

using model chemistry: CID/6-31G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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