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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	-216.578503
Energy at 298.15K
HF Energy	-215.948383
Nuclear repulsion energy	115.427624

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'	3301	3301	3.35	46.75	0.71	0.83
2	A'	3202	3202	6.06	181.77	0.11	0.20
3	A'	3188	3188	5.78	27.62	0.43	0.60
4	A'	3074	3074	31.79	172.81	0.08	0.15
5	A'	1696	1696	3.60	21.84	0.02	0.03
6	A'	1489	1489	2.10	10.50	0.57	0.72
7	A'	1446	1446	7.21	5.75	0.40	0.57
8	A'	1403	1403	10.98	2.40	0.52	0.68
9	A'	1303	1303	0.17	16.55	0.20	0.33
10	A'	1121	1121	50.99	1.68	0.68	0.81
11	A'	996	996	35.50	4.26	0.66	0.80
12	A'	918	918	6.09	7.55	0.05	0.09
13	A'	598	598	7.17	1.35	0.71	0.83
14	A'	263	263	2.65	1.08	0.40	0.57
15	A"	3130	3130	16.75	73.60	0.75	0.86
16	A"	1254	1254	0.01	3.44	0.75	0.86
17	A"	1038	1038	13.17	0.32	0.75	0.86
18	A"	1011	1011	11.37	0.17	0.75	0.86
19	A"	957	957	38.46	1.61	0.75	0.86
20	A"	557	557	10.82	1.07	0.75	0.86
21	A"	166	166	3.25	0.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.956	-0.195	0.000
C2	0.000	0.961	0.000
C3	1.343	0.841	0.000
F4	-0.272	-1.424	0.000
H5	1.980	1.726	0.000
H6	1.819	-0.141	0.000
H7	-0.469	1.952	0.000
H8	-1.599	-0.179	0.896
H9	-1.599	-0.179	-0.896

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5007	2.5216	1.4065	3.5092	2.7761	2.2015	1.1022	1.1022
C2	1.5007		1.3482	2.4012	2.1226	2.1273	1.0959	2.1582	2.1582
C3	2.5216	1.3482		2.7818	1.0912	1.0912	2.1256	3.2392	3.2392
F4	1.4065	2.4012	2.7818		3.8731	2.4540	3.3818	2.0278	2.0278
H5	3.5092	2.1226	1.0912	3.8731		1.8744	2.4596	4.1519	4.1519
H6	2.7761	2.1273	1.0912	2.4540	1.8744		3.1012	3.5335	3.5335
H7	2.2015	1.0959	2.1256	3.3818	2.4596	3.1012		2.5723	2.5723
H8	1.1022	2.1582	3.2392	2.0278	4.1519	3.5335	2.5723		1.7912
H9	1.1022	2.1582	3.2392	2.0278	4.1519	3.5335	2.5723	1.7912

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

using model chemistry: MP2/daug-cc-pVDZ

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	124.441	C1	C2	H7	115.060
C2	C1	F4	111.327	C2	C1	H8	111.091
C2	C1	H9	111.091	C2	C3	H5	120.588
C2	C3	H6	121.038	C3	C2	H7	120.498
F4	C1	H8	107.238	F4	C1	H9	107.238
H5	C3	H6	118.374

	hartrees
Energy at 0K	-216.578866
Energy at 298.15K
HF Energy	-215.948218
Nuclear repulsion energy	113.176620

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	3284	3284	8.43	54.86	0.60	0.75
2	A	3212	3212	5.12	106.92	0.20	0.33
3	A	3177	3177	6.14	91.64	0.09	0.16
4	A	3156	3156	15.86	59.43	0.75	0.86
5	A	3088	3088	29.04	129.61	0.06	0.11
6	A	1691	1691	0.24	22.94	0.03	0.06
7	A	1497	1497	4.65	2.73	0.69	0.82
8	A	1456	1456	13.59	9.08	0.51	0.67
9	A	1374	1374	13.51	3.54	0.24	0.38
10	A	1308	1308	0.06	12.02	0.27	0.42
11	A	1256	1256	4.78	6.40	0.70	0.82
12	A	1182	1182	3.74	1.44	0.36	0.52
13	A	1026	1026	31.33	1.63	0.64	0.78
14	A	1015	1015	112.18	5.01	0.62	0.76
15	A	985	985	13.54	4.75	0.06	0.12
16	A	969	969	39.41	1.37	0.73	0.84
17	A	923	923	4.29	3.80	0.12	0.22
18	A	657	657	6.73	1.51	0.21	0.34
19	A	426	426	1.83	3.01	0.29	0.45
20	A	336	336	8.02	1.10	0.75	0.85
21	A	117	117	1.12	2.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.608	0.418	0.360
C2	0.648	-0.391	0.265
C3	1.800	0.106	-0.234
F4	-1.641	-0.214	-0.381
H5	2.711	-0.494	-0.269
H6	1.854	1.130	-0.614
H7	0.602	-1.420	0.636
H8	-0.972	0.491	1.396
H9	-0.470	1.426	-0.060

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4972	2.4994	1.4190	3.4990	2.7413	2.2180	1.1009	1.1002
C2	1.4972		1.3499	2.3849	2.1334	2.1308	1.0945	2.1642	2.1583
C3	2.4994	1.3499		3.4583	1.0917	1.0937	2.1258	3.2387	2.6316
F4	1.4190	2.3849	3.4583		4.3622	3.7509	2.7424	2.0251	2.0397
H5	3.4990	2.1334	1.0917	4.3622		1.8687	2.4744	4.1605	3.7217
H6	2.7413	2.1308	1.0937	3.7509	1.8687		3.1034	3.5261	2.4074
H7	2.2180	1.0945	2.1258	2.7424	2.4744	3.1034		2.5906	3.1198
H8	1.1009	2.1642	3.2387	2.0251	4.1605	3.5261	2.5906		1.8008
H9	1.1002	2.1583	2.6316	2.0397	3.7217	2.4074	3.1198	1.8008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.685	C1	C2	H7	116.837
C2	C1	F4	109.702	C2	C1	H8	111.913
C2	C1	H9	111.469	C2	C3	H5	121.437
C2	C3	H6	121.024	C3	C2	H7	120.473
F4	C1	H8	106.278	F4	C1	H9	107.447
H5	C3	H6	117.538

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

using model chemistry: MP2/daug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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