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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	-43.722237
Energy at 298.15K
HF Energy	-43.202095
Nuclear repulsion energy	64.358514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3313	3146	10.71	41.18	0.70	0.83
2	A'	3219	3056	11.55	146.32	0.22	0.36
3	A'	3197	3035	10.34	19.93	0.63	0.77
4	A'	3106	2948	48.52	146.40	0.10	0.18
5	A'	1717	1630	1.60	7.92	0.09	0.17
6	A'	1530	1452	0.75	13.28	0.72	0.84
7	A'	1464	1390	12.25	5.92	0.58	0.74
8	A'	1437	1364	13.84	6.80	0.75	0.85
9	A'	1312	1245	0.26	10.25	0.30	0.47
10	A'	1136	1079	54.86	2.26	0.75	0.86
11	A'	1000	949	38.92	5.10	0.70	0.82
12	A'	928	881	4.16	6.41	0.15	0.26
13	A'	598	568	5.53	3.04	0.74	0.85
14	A'	269	255	2.82	1.40	0.63	0.77
15	A"	3172	3011	40.64	67.77	0.75	0.86
16	A"	1265	1201	0.10	12.13	0.75	0.86
17	A"	1062	1009	23.96	1.30	0.75	0.86
18	A"	1014	963	28.61	0.33	0.75	0.86
19	A"	892	846	52.40	4.87	0.75	0.86
20	A"	561	532	14.87	3.73	0.75	0.86
21	A"	155	147	4.13	3.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.969	-0.194	0.000
C2	0.000	0.973	0.000
C3	1.361	0.825	0.000
F4	-0.280	-1.421	0.000
H5	2.013	1.707	0.000
H6	1.824	-0.165	0.000
H7	-0.453	1.973	0.000
H8	-1.609	-0.179	0.901
H9	-1.609	-0.179	-0.901

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5169	2.5431	1.4071	3.5357	2.7928	2.2274	1.1050	1.1050
C2	1.5169		1.3693	2.4106	2.1421	2.1498	1.0977	2.1742	2.1742
C3	2.5431	1.3693		2.7818	1.0963	1.0925	2.1473	3.2619	3.2619
F4	1.4071	2.4106	2.7818		3.8781	2.4504	3.3984	2.0295	2.0295
H5	3.5357	2.1421	1.0963	3.8781		1.8810	2.4802	4.1811	4.1811
H6	2.7928	2.1498	1.0925	2.4504	1.8810		3.1234	3.5488	3.5488
H7	2.2274	1.0977	2.1473	3.3984	2.4802	3.1234		2.6034	2.6034
H8	1.1050	2.1742	3.2619	2.0295	4.1811	3.5488	2.6034		1.8016
H9	1.1050	2.1742	3.2619	2.0295	4.1811	3.5488	2.6034	1.8016

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

using model chemistry: MP2/CEP-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	123.474	C1	C2	H7	115.918
C2	C1	F4	111.003	C2	C1	H8	111.066
C2	C1	H9	111.066	C2	C3	H5	120.231
C2	C3	H6	121.269	C3	C2	H7	120.607
F4	C1	H8	107.170	F4	C1	H9	107.170
H5	C3	H6	118.500

	hartrees
Energy at 0K	-43.722805
Energy at 298.15K
HF Energy	-43.202329
Nuclear repulsion energy	63.063648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3294	3127	19.60	50.68	0.58	0.74
2	A	3228	3064	7.12	90.39	0.29	0.45
3	A	3194	3033	42.13	74.26	0.60	0.75
4	A	3190	3029	3.12	43.72	0.20	0.34
5	A	3116	2958	48.74	103.03	0.08	0.15
6	A	1713	1627	0.96	9.36	0.08	0.15
7	A	1538	1460	3.74	6.79	0.74	0.85
8	A	1479	1404	21.98	8.30	0.62	0.76
9	A	1412	1340	16.20	4.61	0.62	0.76
10	A	1315	1249	0.11	7.54	0.32	0.48
11	A	1281	1216	3.94	14.72	0.74	0.85
12	A	1202	1141	2.62	2.86	0.52	0.68
13	A	1044	991	136.47	8.87	0.42	0.59
14	A	1036	984	51.05	2.29	0.60	0.75
15	A	998	947	2.01	2.29	0.19	0.32
16	A	925	879	12.61	2.21	0.25	0.39
17	A	909	863	45.02	4.59	0.71	0.83
18	A	662	629	8.18	2.23	0.52	0.68
19	A	429	407	2.45	4.00	0.53	0.69
20	A	338	321	8.04	2.06	0.74	0.85
21	A	112	106	1.25	4.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.615	0.417	0.357
C2	0.649	-0.407	0.257
C3	1.820	0.114	-0.228
F4	-1.654	-0.208	-0.378
H5	2.733	-0.493	-0.271
H6	1.881	1.147	-0.588
H7	0.599	-1.446	0.603
H8	-0.975	0.490	1.399
H9	-0.473	1.426	-0.064

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5126	2.5236	1.4179	3.5264	2.7668	2.2374	1.1042	1.1024
C2	1.5126		1.3706	2.3974	2.1516	2.1549	1.0960	2.1778	2.1729
C3	2.5236	1.3706		3.4927	1.0965	1.0956	2.1478	3.2559	2.6476
F4	1.4179	2.3974	3.4927		4.3978	3.7912	2.7515	2.0263	2.0403
H5	3.5264	2.1516	1.0965	4.3978		1.8748	2.4950	4.1832	3.7422
H6	2.7668	2.1549	1.0956	3.7912	1.8748		3.1272	3.5400	2.4274
H7	2.2374	1.0960	2.1478	2.7515	2.4950	3.1272		2.6182	3.1370
H8	1.1042	2.1778	3.2559	2.0263	4.1832	3.5400	2.6182		1.8082
H9	1.1024	2.1729	2.6476	2.0403	3.7422	2.4274	3.1370	1.8082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.082	C1	C2	H7	117.221
C2	C1	F4	109.744	C2	C1	H8	111.713
C2	C1	H9	111.422	C2	C3	H5	121.014
C2	C3	H6	121.409	C3	C2	H7	120.693
F4	C1	H8	106.247	F4	C1	H9	107.437
H5	C3	H6	117.577

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

using model chemistry: MP2/CEP-31G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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