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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	-215.129116
Energy at 298.15K
HF Energy	-214.737219
Nuclear repulsion energy	115.681569

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'	3295	3124	4.87	39.90	0.72	0.83
2	A'	3212	3045	5.96	124.30	0.14	0.24
3	A'	3195	3029	5.08	24.73	0.70	0.82
4	A'	3083	2923	32.76	114.22	0.12	0.21
5	A'	1705	1616	1.88	2.85	0.43	0.60
6	A'	1616	1532	0.62	20.70	0.67	0.80
7	A'	1519	1440	5.23	7.90	0.56	0.72
8	A'	1457	1382	9.87	10.40	0.59	0.74
9	A'	1368	1297	0.10	12.22	0.45	0.62
10	A'	1146	1086	12.54	2.92	0.71	0.83
11	A'	1041	987	30.70	4.90	0.71	0.83
12	A'	904	857	4.14	4.93	0.17	0.29
13	A'	613	581	2.38	1.48	0.75	0.86
14	A'	308	292	5.26	0.59	0.50	0.66
15	A"	3119	2956	39.61	79.00	0.75	0.86
16	A"	1289	1222	0.07	14.43	0.75	0.86
17	A"	1107	1049	6.05	0.49	0.75	0.86
18	A"	1051	997	27.21	0.01	0.75	0.86
19	A"	983	932	40.89	0.11	0.75	0.86
20	A"	589	558	11.99	14.25	0.75	0.86
21	A"	189	179	3.81	5.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.986	0.000
C2	-0.970	0.176	0.000
C3	-0.542	1.443	0.000
F4	1.344	-0.494	0.000
H5	-1.224	2.285	0.000
H6	0.521	1.656	0.000
H7	-2.026	-0.082	0.000
H8	-0.147	-1.610	0.889
H9	-0.147	-1.610	-0.889

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5135	2.4885	1.4312	3.4922	2.6925	2.2185	1.0959	1.0959
C2	1.5135		1.3379	2.4093	2.1243	2.1011	1.0871	2.1581	2.1581
C3	2.4885	1.3379		2.7032	1.0838	1.0835	2.1289	3.2042	3.2042
F4	1.4312	2.4093	2.7032		3.7838	2.3020	3.3953	2.0634	2.0634
H5	3.4922	2.1243	1.0838	3.7838		1.8550	2.4996	4.1378	4.1378
H6	2.6925	2.1011	1.0835	2.3020	1.8550		3.0839	3.4499	3.4499
H7	2.2185	1.0871	2.1289	3.3953	2.4996	3.0839		2.5800	2.5800
H8	1.0959	2.1581	3.2042	2.0634	4.1378	3.4499	2.5800		1.7774
H9	1.0959	2.1581	3.2042	2.0634	4.1378	3.4499	2.5800	1.7774

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

using model chemistry: MP2=FULL/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	121.432	C1	C2	H7	116.128
C2	C1	F4	109.773	C2	C1	H8	110.572
C2	C1	H9	110.572	C2	C3	H5	122.266
C2	C3	H6	120.022	C3	C2	H7	122.441
F4	C1	H8	108.749	F4	C1	H9	108.749
H5	C3	H6	117.711

	hartrees
Energy at 0K	-215.125286
Energy at 298.15K
HF Energy	-214.733773
Nuclear repulsion energy	112.550815

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	3265	3095	12.59	50.57	0.52	0.68
2	A	3210	3043	3.33	79.24	0.32	0.48
3	A	3174	3009	7.03	61.16	0.11	0.20
4	A	3128	2966	35.29	58.99	0.75	0.86
5	A	3085	2924	29.74	90.28	0.11	0.19
6	A	1699	1610	0.55	2.68	0.37	0.54
7	A	1613	1529	0.25	14.29	0.73	0.84
8	A	1537	1457	9.52	8.13	0.48	0.65
9	A	1457	1381	18.34	6.24	0.73	0.85
10	A	1367	1296	0.04	9.58	0.49	0.65
11	A	1298	1230	1.80	18.16	0.74	0.85
12	A	1204	1141	0.99	2.30	0.69	0.82
13	A	1074	1018	40.96	6.01	0.54	0.71
14	A	1060	1005	30.19	1.17	0.56	0.72
15	A	1039	985	7.39	1.07	0.75	0.86
16	A	977	927	46.29	0.10	0.53	0.69
17	A	938	889	8.58	3.58	0.14	0.24
18	A	635	602	9.51	10.01	0.73	0.84
19	A	456	432	1.94	4.53	0.48	0.65
20	A	303	287	6.15	3.55	0.75	0.86
21	A	95	90	1.81	6.72	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.590	0.489	0.233
C2	0.644	-0.382	0.197
C3	1.855	0.060	-0.170
F4	-1.716	-0.254	-0.257
H5	2.732	-0.578	-0.141
H6	2.011	1.078	-0.519
H7	0.499	-1.402	0.540
H8	-0.811	0.800	1.259
H9	-0.446	1.383	-0.383

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5106	2.5146	1.4349	3.5087	2.7710	2.2038	1.0954	1.0952
C2	1.5106		1.3399	2.4064	2.1237	2.1242	1.0866	2.1551	2.1538
C3	2.5146	1.3399		3.5855	1.0848	1.0876	2.1167	3.1144	2.6629
F4	1.4349	2.4064	3.5855		4.4607	3.9665	2.6192	2.0563	2.0752
H5	3.5087	2.1237	1.0848	4.4607		1.8455	2.4752	4.0513	3.7422
H6	2.7710	2.1242	1.0876	3.9665	1.8455		3.0921	3.3477	2.4800
H7	2.2038	1.0866	2.1167	2.6192	2.4752	3.0921		2.6616	3.0828
H8	1.0954	2.1551	3.1144	2.0563	4.0513	3.3477	2.6616		1.7807
H9	1.0952	2.1538	2.6629	2.0752	3.7422	2.4800	3.0828	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.696	C1	C2	H7	115.130
C2	C1	F4	109.544	C2	C1	H8	110.566
C2	C1	H9	110.480	C2	C3	H5	121.939
C2	C3	H6	121.750	C3	C2	H7	121.109
F4	C1	H8	107.961	F4	C1	H9	109.481
H5	C3	H6	116.310

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

using model chemistry: MP2=FULL/3-21G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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