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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	-216.467164
Energy at 298.15K
HF Energy	-215.916004
Nuclear repulsion energy	116.338298

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'	3331	3141	4.66	45.19	0.74	0.85
2	A'	3238	3053	4.61	127.81	0.12	0.22
3	A'	3218	3034	7.51	36.47	0.55	0.71
4	A'	3097	2921	35.83	131.33	0.11	0.20
5	A'	1743	1644	1.59	3.75	0.11	0.20
6	A'	1574	1484	0.90	18.04	0.63	0.78
7	A'	1491	1406	7.85	8.90	0.51	0.68
8	A'	1464	1380	15.69	7.57	0.74	0.85
9	A'	1344	1267	0.15	13.08	0.40	0.57
10	A'	1163	1097	39.68	2.42	0.71	0.83
11	A'	1037	978	34.24	4.66	0.75	0.86
12	A'	944	890	2.79	4.57	0.16	0.28
13	A'	614	579	4.87	1.36	0.74	0.85
14	A'	284	268	3.10	0.66	0.51	0.67
15	A"	3148	2968	35.99	82.28	0.75	0.86
16	A"	1286	1213	0.01	11.10	0.75	0.86
17	A"	1084	1022	10.98	0.17	0.75	0.86
18	A"	1035	976	17.85	0.00	0.75	0.86
19	A"	941	887	37.95	0.06	0.75	0.86
20	A"	565	533	8.12	12.09	0.75	0.86
21	A"	166	156	3.18	5.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.952	-0.194	0.000
C2	0.000	0.960	0.000
C3	1.329	0.823	0.000
F4	-0.265	-1.408	0.000
H5	1.983	1.688	0.000
H6	1.791	-0.157	0.000
H7	-0.460	1.947	0.000
H8	-1.596	-0.172	0.887
H9	-1.596	-0.172	-0.887

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4958	2.4972	1.3953	3.4863	2.7432	2.1962	1.0965	1.0965
C2	1.4958		1.3358	2.3828	2.1124	2.1105	1.0890	2.1480	2.1480
C3	2.4972	1.3358		2.7418	1.0841	1.0833	2.1129	3.2139	3.2139
F4	1.3953	2.3828	2.7418		3.8256	2.4066	3.3605	2.0217	2.0217
H5	3.4863	2.1124	1.0841	3.8256		1.8542	2.4574	4.1293	4.1293
H6	2.7432	2.1105	1.0833	2.4066	1.8542		3.0812	3.5009	3.5009
H7	2.1962	1.0890	2.1129	3.3605	2.4574	3.0812		2.5620	2.5620
H8	1.0965	2.1480	3.2139	2.0217	4.1293	3.5009	2.5620		1.7750
H9	1.0965	2.1480	3.2139	2.0217	4.1293	3.5009	2.5620	1.7750

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

using model chemistry: MP2/6-31G*

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	123.648	C1	C2	H7	115.456
C2	C1	F4	110.963	C2	C1	H8	110.976
C2	C1	H9	110.976	C2	C3	H5	121.247
C2	C3	H6	121.132	C3	C2	H7	120.895
F4	C1	H8	107.856	F4	C1	H9	107.856
H5	C3	H6	117.621

	hartrees
Energy at 0K	-216.466163
Energy at 298.15K
HF Energy	-215.915220
Nuclear repulsion energy	113.892485

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	3310	3121	10.36	53.50	0.62	0.77
2	A	3235	3051	4.93	100.78	0.23	0.38
3	A	3214	3031	6.58	54.95	0.13	0.23
4	A	3167	2986	31.50	61.67	0.75	0.86
5	A	3106	2929	34.46	99.12	0.10	0.18
6	A	1738	1639	0.45	4.32	0.13	0.22
7	A	1577	1487	0.61	9.74	0.70	0.83
8	A	1508	1422	18.99	9.82	0.56	0.72
9	A	1436	1354	19.58	4.81	0.70	0.82
10	A	1343	1266	0.04	10.54	0.48	0.65
11	A	1293	1219	2.97	14.13	0.74	0.85
12	A	1217	1148	2.14	2.13	0.67	0.80
13	A	1088	1026	95.74	6.10	0.50	0.67
14	A	1040	981	35.70	0.81	0.44	0.61
15	A	1020	962	2.75	1.12	0.17	0.29
16	A	957	903	21.99	1.84	0.17	0.29
17	A	952	898	17.78	0.82	0.22	0.36
18	A	660	622	6.52	6.79	0.69	0.82
19	A	443	417	2.18	3.89	0.53	0.69
20	A	331	313	6.84	4.35	0.75	0.86
21	A	113	106	1.09	5.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.603	0.445	0.307
C2	0.640	-0.379	0.249
C3	1.806	0.085	-0.212
F4	-1.649	-0.235	-0.335
H5	2.703	-0.526	-0.215
H6	1.903	1.095	-0.600
H7	0.556	-1.396	0.626
H8	-0.920	0.623	1.340
H9	-0.462	1.410	-0.192

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4922	2.4909	1.4028	3.4846	2.7431	2.1989	1.0956	1.0948
C2	1.4922		1.3375	2.3661	2.1196	2.1188	1.0879	2.1509	2.1462
C3	2.4909	1.3375		3.4721	1.0846	1.0865	2.1115	3.1830	2.6269
F4	1.4028	2.3661	3.4721		4.3628	3.8017	2.6709	2.0184	2.0333
H5	3.4846	2.1196	1.0846	4.3628		1.8483	2.4640	4.1061	3.7096
H6	2.7431	2.1188	1.0865	3.8017	1.8483		3.0859	3.4579	2.4203
H7	2.1989	1.0879	2.1115	2.6709	2.4640	3.0859		2.6004	3.0945
H8	1.0956	2.1509	3.1830	2.0184	4.1061	3.4579	2.6004		1.7822
H9	1.0948	2.1462	2.6269	2.0333	3.7096	2.4203	3.0945	1.7822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.254	C1	C2	H7	116.031
C2	C1	F4	109.591	C2	C1	H8	111.516
C2	C1	H9	111.193	C2	C3	H5	121.764
C2	C3	H6	121.528	C3	C2	H7	120.704
F4	C1	H8	107.132	F4	C1	H9	108.368
H5	C3	H6	116.708

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

using model chemistry: MP2/6-31G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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