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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	-216.749423
Energy at 298.15K
HF Energy	-216.002895
Nuclear repulsion energy	116.799669

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	3134	2.53	47.25	0.71	0.83
2	A'	3208	3046	4.78	167.29	0.14	0.24
3	A'	3193	3032	5.00	22.75	0.68	0.81
4	A'	3076	2921	31.88	160.25	0.09	0.17
5	A'	1711	1625	3.35	9.71	0.06	0.12
6	A'	1521	1444	2.70	11.54	0.56	0.72
7	A'	1460	1386	8.12	6.65	0.58	0.73
8	A'	1435	1363	10.15	3.20	0.72	0.84
9	A'	1316	1250	0.17	13.28	0.28	0.43
10	A'	1156	1098	55.59	1.90	0.74	0.85
11	A'	1020	968	27.98	4.17	0.72	0.84
12	A'	929	882	1.65	4.41	0.09	0.16
13	A'	612	581	5.92	1.33	0.75	0.85
14	A'	271	257	2.33	0.96	0.51	0.67
15	A"	3126	2968	21.58	77.19	0.75	0.86
16	A"	1288	1223	0.03	5.10	0.75	0.86
17	A"	1058	1004	11.79	0.43	0.75	0.86
18	A"	1030	978	13.96	0.10	0.75	0.86
19	A"	954	905	38.61	0.96	0.75	0.86
20	A"	564	536	9.78	4.47	0.75	0.86
21	A"	176	167	2.68	2.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.944	-0.202	0.000
C2	0.000	0.953	0.000
C3	1.326	0.834	0.000
F4	-0.269	-1.407	0.000
H5	1.960	1.707	0.000
H6	1.793	-0.139	0.000
H7	-0.465	1.932	0.000
H8	-1.583	-0.174	0.884
H9	-1.583	-0.174	-0.884

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4913	2.4951	1.3815	3.4752	2.7377	2.1867	1.0913	1.0913
C2	1.4913		1.3316	2.3754	2.1004	2.0997	1.0837	2.1348	2.1348
C3	2.4951	1.3316		2.7507	1.0792	1.0793	2.1009	3.2035	3.2035
F4	1.3815	2.3754	2.7507		3.8299	2.4208	3.3448	2.0077	2.0077
H5	3.4752	2.1004	1.0792	3.8299		1.8539	2.4355	4.1081	4.1081
H6	2.7377	2.0997	1.0793	2.4208	1.8539		3.0641	3.4906	3.4906
H7	2.1867	1.0837	2.1009	3.3448	2.4355	3.0641		2.5427	2.5427
H8	1.0913	2.1348	3.2035	2.0077	4.1081	3.4906	2.5427		1.7674
H9	1.0913	2.1348	3.2035	2.0077	4.1081	3.4906	2.5427	1.7674

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

using model chemistry: MP2/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	124.126	C1	C2	H7	115.341
C2	C1	F4	111.497	C2	C1	H8	110.547
C2	C1	H9	110.547	C2	C3	H5	120.849
C2	C3	H6	120.773	C3	C2	H7	120.532
F4	C1	H8	107.992	F4	C1	H9	107.992
H5	C3	H6	118.378

	hartrees
Energy at 0K	-216.748907
Energy at 298.15K
HF Energy	-216.002414
Nuclear repulsion energy	114.459814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3283	3117	7.11
2	A	3211	3049	4.22
3	A	3183	3022	5.61
4	A	3150	2991	19.79
5	A	3088	2932	30.82
6	A	1707	1620	0.35
7	A	1526	1449	2.37
8	A	1475	1400	19.74
9	A	1410	1339	10.96
10	A	1317	1251	0.10
11	A	1289	1224	4.13
12	A	1195	1135	3.70
13	A	1079	1024	107.65
14	A	1034	982	32.42
15	A	1002	952	5.69
16	A	965	917	37.94
17	A	937	889	1.83
18	A	665	631	6.81
19	A	435	413	2.03
20	A	336	319	6.68
21	A	115	109	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.606	0.419	0.334
C2	0.643	-0.388	0.250
C3	1.791	0.101	-0.221
F4	-1.634	-0.215	-0.357
H5	2.691	-0.495	-0.244
H6	1.853	1.116	-0.590
H7	0.587	-1.408	0.609
H8	-0.935	0.529	1.367
H9	-0.459	1.406	-0.102

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4889	2.4803	1.3909	3.4694	2.7173	2.1984	1.0901	1.0893
C2	1.4889		1.3331	2.3622	2.1092	2.1044	1.0828	2.1398	2.1340
C3	2.4803	1.3331		3.4414	1.0798	1.0818	2.1008	3.1834	2.6031
F4	1.3909	2.3622	3.4414		4.3348	3.7391	2.6990	2.0034	2.0184
H5	3.4694	2.1092	1.0798	4.3348		1.8487	2.4467	4.0976	3.6814
H6	2.7173	2.1044	1.0818	3.7391	1.8487		3.0671	3.4561	2.3798
H7	2.1984	1.0828	2.1008	2.6990	2.4467	3.0671		2.5767	3.0845
H8	1.0901	2.1398	3.1834	2.0034	4.0976	3.4561	2.5767		1.7763
H9	1.0893	2.1340	2.6031	2.0184	3.6814	2.3798	3.0845	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.930	C1	C2	H7	116.600
C2	C1	F4	110.175	C2	C1	H8	111.192
C2	C1	H9	110.776	C2	C3	H5	121.523
C2	C3	H6	120.902	C3	C2	H7	120.462
F4	C1	H8	107.076	F4	C1	H9	108.322
H5	C3	H6	117.574

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

using model chemistry: MP2/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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