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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	-216.426494
Energy at 298.15K
HF Energy	-215.917129
Nuclear repulsion energy	116.846508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3371	3121	6.92
2	A'	3287	3043	5.89
3	A'	3265	3022	10.68
4	A'	3151	2917	39.68
5	A'	1822	1687	1.79
6	A'	1604	1485	0.91
7	A'	1527	1414	11.01
8	A'	1504	1392	15.53
9	A'	1381	1279	0.34
10	A'	1201	1112	49.88
11	A'	1070	990	34.40
12	A'	961	890	2.57
13	A'	632	585	6.43
14	A'	287	266	3.05
15	A"	3194	2957	41.41
16	A"	1323	1225	0.07
17	A"	1115	1032	15.56
18	A"	1069	989	12.10
19	A"	1007	933	42.47
20	A"	589	545	8.08
21	A"	172	159	3.48

Atom	x (Å)	y (Å)	z (Å)
C1	-0.946	-0.204	0.000
C2	0.000	0.954	0.000
C3	1.320	0.836	0.000
F4	-0.261	-1.406	0.000
H5	1.960	1.706	0.000
H6	1.797	-0.132	0.000
H7	-0.471	1.931	0.000
H8	-1.587	-0.183	0.884
H9	-1.587	-0.183	-0.884

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4951	2.4929	1.3829	3.4774	2.7446	2.1870	1.0916	1.0916
C2	1.4951		1.3248	2.3736	2.0993	2.1000	1.0846	2.1427	2.1427
C3	2.4929	1.3248		2.7427	1.0803	1.0795	2.0987	3.2040	3.2040
F4	1.3829	2.3736	2.7427		3.8228	2.4208	3.3428	2.0080	2.0080
H5	3.4774	2.0993	1.0803	3.8228		1.8450	2.4412	4.1144	4.1144
H6	2.7446	2.1000	1.0795	2.4208	1.8450		3.0661	3.4982	3.4982
H7	2.1870	1.0846	2.0987	3.3428	2.4412	3.0661		2.5484	2.5484
H8	1.0916	2.1427	3.2040	2.0080	4.1144	3.4982	2.5484		1.7671
H9	1.0916	2.1427	3.2040	2.0080	4.1144	3.4982	2.5484	1.7671

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

using model chemistry: CISD/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	124.153	C1	C2	H7	115.010
C2	C1	F4	111.060	C2	C1	H8	110.891
C2	C1	H9	110.891	C2	C3	H5	121.251
C2	C3	H6	121.389	C3	C2	H7	120.838
F4	C1	H8	107.897	F4	C1	H9	107.897
H5	C3	H6	117.359

	hartrees
Energy at 0K	-216.425429
Energy at 298.15K
HF Energy	-215.916406
Nuclear repulsion energy	114.446973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3349	3100	13.84
2	A	3283	3040	5.29
3	A	3262	3020	10.47
4	A	3215	2977	33.01
5	A	3161	2927	37.61
6	A	1820	1685	0.37
7	A	1607	1487	0.61
8	A	1544	1430	23.61
9	A	1474	1365	21.98
10	A	1378	1276	0.06
11	A	1328	1229	2.86
12	A	1244	1151	2.42
13	A	1135	1051	114.19
14	A	1082	1001	25.41
15	A	1043	966	2.56
16	A	1015	940	44.83
17	A	975	903	3.75
18	A	679	628	6.87
19	A	456	422	2.40
20	A	341	315	7.14
21	A	116	107	1.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.449	0.290
C2	0.640	-0.374	0.237
C3	1.805	0.081	-0.202
F4	-1.646	-0.239	-0.319
H5	2.694	-0.532	-0.197
H6	1.917	1.088	-0.583
H7	0.545	-1.389	0.607
H8	-0.906	0.644	1.320
H9	-0.473	1.400	-0.225

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4929	2.4863	1.3893	3.4760	2.7435	2.1906	1.0909	1.0896
C2	1.4929		1.3258	2.3566	2.1060	2.1078	1.0837	2.1446	2.1451
C3	2.4863	1.3258		3.4679	1.0807	1.0826	2.0979	3.1595	2.6325
F4	1.3893	2.3566	3.4679		4.3522	3.8113	2.6422	2.0037	2.0180
H5	3.4760	2.1060	1.0807	4.3522		1.8386	2.4493	4.0804	3.7108
H6	2.7435	2.1078	1.0826	3.8113	1.8386		3.0712	3.4334	2.4367
H7	2.1906	1.0837	2.0979	2.6422	2.4493	3.0712		2.5973	3.0833
H8	1.0909	2.1446	3.1595	2.0037	4.0804	3.4334	2.5973		1.7739
H9	1.0896	2.1451	2.6325	2.0180	3.7108	2.4367	3.0833	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.678	C1	C2	H7	115.556
C2	C1	F4	109.648	C2	C1	H8	111.253
C2	C1	H9	111.375	C2	C3	H5	121.790
C2	C3	H6	121.808	C3	C2	H7	120.753
F4	C1	H8	107.162	F4	C1	H9	108.383
H5	C3	H6	116.402

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

using model chemistry: CISD/6-31G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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