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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	-215.122333
Energy at 298.15K
HF Energy	-214.737180
Nuclear repulsion energy	115.662886

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	3145	4.91	39.92	0.72	0.83
2	A'	3212	3066	5.98	124.40	0.14	0.24
3	A'	3195	3049	5.15	24.79	0.70	0.82
4	A'	3083	2942	32.87	114.28	0.12	0.21
5	A'	1704	1627	1.88	2.86	0.43	0.60
6	A'	1616	1543	0.61	20.72	0.67	0.80
7	A'	1519	1450	5.20	7.89	0.56	0.72
8	A'	1457	1391	9.91	10.38	0.59	0.75
9	A'	1368	1305	0.10	12.23	0.45	0.62
10	A'	1146	1093	12.51	2.93	0.71	0.83
11	A'	1040	993	30.73	4.90	0.71	0.83
12	A'	904	863	4.15	4.95	0.17	0.29
13	A'	613	585	2.39	1.48	0.75	0.86
14	A'	308	294	5.26	0.59	0.50	0.66
15	A"	3118	2976	39.76	79.05	0.75	0.86
16	A"	1289	1231	0.07	14.44	0.75	0.86
17	A"	1107	1056	6.05	0.49	0.75	0.86
18	A"	1051	1003	27.28	0.01	0.75	0.86
19	A"	983	938	40.83	0.11	0.75	0.86
20	A"	588	561	12.00	14.27	0.75	0.86
21	A"	189	180	3.81	5.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.986	0.000
C2	-0.971	0.176	0.000
C3	-0.542	1.444	0.000
F4	1.344	-0.494	0.000
H5	-1.225	2.285	0.000
H6	0.521	1.657	0.000
H7	-2.027	-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		1.5138	2.4889	1.4314	3.4928	2.6930	2.2188	1.0960	1.0960
C2	1.5138		1.3381	2.4097	2.1246	2.1014	1.0872	2.1584	2.1584
C3	2.4889	1.3381		2.7037	1.0839	1.0837	2.1292	3.2047	3.2047
F4	1.4314	2.4097	2.7037		3.7844	2.3025	3.3958	2.0636	2.0636
H5	3.4928	2.1246	1.0839	3.7844		1.8552	2.4999	4.1383	4.1383
H6	2.6930	2.1014	1.0837	2.3025	1.8552		3.0843	3.4504	3.4504
H7	2.2188	1.0872	2.1292	3.3958	2.4999	3.0843		2.5803	2.5803
H8	1.0960	2.1584	3.2047	2.0636	4.1383	3.4504	2.5803		1.7777
H9	1.0960	2.1584	3.2047	2.0636	4.1383	3.4504	2.5803	1.7777

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

using model chemistry: MP2/3-21G

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	121.434	C1	C2	H7	116.123
C2	C1	F4	109.773	C2	C1	H8	110.570
C2	C1	H9	110.570	C2	C3	H5	122.262
C2	C3	H6	120.023	C3	C2	H7	122.443
F4	C1	H8	108.748	F4	C1	H9	108.748
H5	C3	H6	117.715

	hartrees
Energy at 0K	-215.118507
Energy at 298.15K
HF Energy	-214.733733
Nuclear repulsion energy	112.533225

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	3264	3116	12.67	50.62	0.52	0.68
2	A	3209	3063	3.36	79.21	0.32	0.48
3	A	3173	3029	7.08	61.29	0.11	0.20
4	A	3128	2986	35.40	59.05	0.75	0.86
5	A	3084	2944	29.82	90.31	0.11	0.19
6	A	1698	1621	0.54	2.68	0.38	0.55
7	A	1613	1540	0.24	14.29	0.73	0.84
8	A	1536	1466	9.50	8.12	0.48	0.65
9	A	1456	1390	18.40	6.24	0.73	0.85
10	A	1367	1304	0.04	9.59	0.49	0.65
11	A	1298	1239	1.80	18.16	0.74	0.85
12	A	1204	1149	0.99	2.31	0.69	0.82
13	A	1073	1025	40.92	6.00	0.54	0.71
14	A	1060	1012	30.28	1.17	0.56	0.72
15	A	1038	991	7.50	1.08	0.75	0.86
16	A	977	932	46.22	0.10	0.53	0.69
17	A	937	895	8.57	3.59	0.14	0.24
18	A	635	606	9.52	10.01	0.73	0.84
19	A	456	435	1.93	4.54	0.48	0.65
20	A	302	289	6.15	3.56	0.75	0.86
21	A	95	91	1.80	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	-0.520
H7	0.499	-1.402	0.541
H8	-0.811	0.800	1.260
H9	-0.446	1.383	-0.383

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5109	2.5150	1.4351	3.5092	2.7714	2.2041	1.0955	1.0953
C2	1.5109		1.3402	2.4069	2.1240	2.1245	1.0867	2.1554	2.1541
C3	2.5150	1.3402		3.5860	1.0849	1.0878	2.1171	3.1149	2.6632
F4	1.4351	2.4069	3.5860		4.4613	3.9669	2.6198	2.0565	2.0755
H5	3.5092	2.1240	1.0849	4.4613		1.8457	2.4756	4.0519	3.7426
H6	2.7714	2.1245	1.0878	3.9669	1.8457		3.0925	3.3483	2.4803
H7	2.2041	1.0867	2.1171	2.6198	2.4756	3.0925		2.6619	3.0833
H8	1.0955	2.1554	3.1149	2.0565	4.0519	3.3483	2.6619		1.7810
H9	1.0953	2.1541	2.6632	2.0755	3.7426	2.4803	3.0833	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.692	C1	C2	H7	115.132
C2	C1	F4	109.545	C2	C1	H8	110.565
C2	C1	H9	110.478	C2	C3	H5	121.935
C2	C3	H6	121.750	C3	C2	H7	121.111
F4	C1	H8	107.958	F4	C1	H9	109.480
H5	C3	H6	116.314

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

using model chemistry: MP2/3-21G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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