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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	-216.768800
Energy at 298.15K
HF Energy	-216.005978
Nuclear repulsion energy	116.619664

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'	3292	3292	2.14	45.73	0.70	0.82
2	A'	3197	3197	4.24	181.47	0.09	0.17
3	A'	3183	3183	5.16	22.54	0.74	0.85
4	A'	3075	3075	28.84	167.70	0.08	0.15
5	A'	1704	1704	3.95	21.49	0.02	0.03
6	A'	1521	1521	3.34	9.98	0.55	0.71
7	A'	1455	1455	7.75	6.53	0.38	0.55
8	A'	1426	1426	9.97	2.27	0.50	0.66
9	A'	1313	1313	0.20	16.06	0.19	0.32
10	A'	1141	1141	57.39	1.80	0.62	0.77
11	A'	1011	1011	32.71	4.08	0.70	0.82
12	A'	925	925	2.36	6.82	0.03	0.07
13	A'	608	608	6.67	1.24	0.70	0.82
14	A'	269	269	2.50	1.04	0.39	0.56
15	A"	3125	3125	14.60	70.92	0.75	0.86
16	A"	1280	1280	0.01	3.30	0.75	0.86
17	A"	1053	1053	9.67	0.29	0.75	0.86
18	A"	1024	1024	15.39	0.19	0.75	0.86
19	A"	950	950	36.60	1.69	0.75	0.86
20	A"	560	560	10.95	1.06	0.75	0.86
21	A"	175	175	3.18	0.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.946	-0.199	0.000
C2	0.000	0.953	0.000
C3	1.327	0.836	0.000
F4	-0.268	-1.410	0.000
H5	1.958	1.713	0.000
H6	1.799	-0.136	0.000
H7	-0.467	1.932	0.000
H8	-1.584	-0.178	0.886
H9	-1.584	-0.178	-0.886

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4911	2.4983	1.3877	3.4773	2.7457	2.1846	1.0918	1.0918
C2	1.4911		1.3326	2.3781	2.1004	2.1028	1.0848	2.1381	2.1381
C3	2.4983	1.3326		2.7549	1.0801	1.0803	2.1030	3.2075	3.2075
F4	1.3877	2.3781	2.7549		3.8350	2.4277	3.3480	2.0090	2.0090
H5	3.4773	2.1004	1.0801	3.8350		1.8559	2.4352	4.1115	4.1115
H6	2.7457	2.1028	1.0803	2.4277	1.8559		3.0679	3.4971	3.4971
H7	2.1846	1.0848	2.1030	3.3480	2.4352	3.0679		2.5460	2.5460
H8	1.0918	2.1381	3.2075	2.0090	4.1115	3.4971	2.5460		1.7717
H9	1.0918	2.1381	3.2075	2.0090	4.1115	3.4971	2.5460	1.7717

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

using model chemistry: MP2/daug-cc-pVTZ

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	124.348	C1	C2	H7	115.102
C2	C1	F4	111.347	C2	C1	H8	110.803
C2	C1	H9	110.803	C2	C3	H5	120.679
C2	C3	H6	120.906	C3	C2	H7	120.550
F4	C1	H8	107.644	F4	C1	H9	107.644
H5	C3	H6	118.415

	hartrees
Energy at 0K	-216.768714
Energy at 298.15K
HF Energy	-216.005797
Nuclear repulsion energy	114.315088

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	3276	3276	6.19	53.76	0.58	0.74
2	A	3202	3202	3.88	109.11	0.18	0.31
3	A	3175	3175	5.25	83.02	0.08	0.15
4	A	3149	3149	14.23	58.21	0.75	0.86
5	A	3087	3087	26.94	127.08	0.06	0.11
6	A	1698	1698	0.29	22.30	0.03	0.06
7	A	1526	1526	3.35	3.09	0.72	0.84
8	A	1469	1469	17.96	8.20	0.50	0.66
9	A	1400	1400	11.18	3.40	0.19	0.31
10	A	1315	1315	0.09	11.97	0.26	0.41
11	A	1280	1280	4.49	6.08	0.67	0.80
12	A	1192	1192	3.69	1.27	0.48	0.65
13	A	1052	1052	109.15	5.80	0.51	0.67
14	A	1025	1025	42.00	1.40	0.63	0.77
15	A	998	998	5.66	3.11	0.05	0.09
16	A	961	961	38.08	1.48	0.70	0.82
17	A	932	932	1.80	3.44	0.10	0.19
18	A	662	662	6.92	1.41	0.22	0.36
19	A	432	432	1.99	2.91	0.29	0.45
20	A	335	335	7.53	1.04	0.74	0.85
21	A	115	115	1.07	2.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.418	0.344
C2	0.644	-0.387	0.257
C3	1.787	0.102	-0.227
F4	-1.630	-0.215	-0.366
H5	2.689	-0.493	-0.255
H6	1.843	1.117	-0.601
H7	0.592	-1.406	0.622
H8	-0.949	0.513	1.374
H9	-0.463	1.409	-0.086

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4882	2.4789	1.3989	3.4688	2.7151	2.1993	1.0904	1.0898
C2	1.4882		1.3343	2.3641	2.1105	2.1061	1.0837	2.1442	2.1379
C3	2.4789	1.3343		3.4349	1.0806	1.0826	2.1034	3.1966	2.6059
F4	1.3989	2.3641	3.4349		4.3293	3.7275	2.7080	2.0056	2.0199
H5	3.4688	2.1105	1.0806	4.3293		1.8505	2.4494	4.1108	3.6850
H6	2.7151	2.1061	1.0826	3.7275	1.8505		3.0702	3.4729	2.3810
H7	2.1993	1.0837	2.1034	2.7080	2.4494	3.0702		2.5741	3.0891
H8	1.0904	2.1442	3.1966	2.0056	4.1108	3.4729	2.5741		1.7807
H9	1.0898	2.1379	2.6059	2.0199	3.6850	2.3810	3.0891	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.775	C1	C2	H7	116.677
C2	C1	F4	109.897	C2	C1	H8	111.585
C2	C1	H9	111.115	C2	C3	H5	121.486
C2	C3	H6	120.894	C3	C2	H7	120.542
F4	C1	H8	106.689	F4	C1	H9	107.865
H5	C3	H6	117.618

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

using model chemistry: MP2/daug-cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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