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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	-216.609544
Energy at 298.15K
HF Energy	-215.977579
Nuclear repulsion energy	116.431009

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	3137	4.38	50.50	0.73	0.84
2	A'	3205	3045	5.52	158.88	0.15	0.26
3	A'	3190	3031	6.97	25.48	0.75	0.86
4	A'	3079	2926	37.41	151.33	0.10	0.19
5	A'	1710	1625	2.38	6.08	0.06	0.12
6	A'	1532	1456	2.95	12.88	0.65	0.79
7	A'	1460	1388	11.15	8.40	0.60	0.75
8	A'	1443	1371	10.73	4.06	0.73	0.84
9	A'	1313	1247	0.12	12.52	0.32	0.49
10	A'	1158	1100	51.99	2.32	0.75	0.85
11	A'	1020	969	29.01	4.32	0.74	0.85
12	A'	930	884	2.32	4.10	0.13	0.23
13	A'	613	582	5.82	1.41	0.75	0.86
14	A'	277	263	2.68	0.92	0.51	0.68
15	A"	3131	2975	31.18	83.12	0.75	0.86
16	A"	1291	1227	0.16	8.05	0.75	0.86
17	A"	1058	1005	14.84	0.36	0.75	0.86
18	A"	1025	974	17.03	0.09	0.75	0.86
19	A"	923	877	37.87	0.57	0.75	0.86
20	A"	555	528	9.09	7.09	0.75	0.86
21	A"	171	163	2.93	3.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.947	-0.203	0.000
C2	0.000	0.957	0.000
C3	1.331	0.833	0.000
F4	-0.270	-1.410	0.000
H5	1.972	1.708	0.000
H6	1.798	-0.145	0.000
H7	-0.467	1.941	0.000
H8	-1.587	-0.173	0.889
H9	-1.587	-0.173	-0.889

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4976	2.5029	1.3839	3.4889	2.7457	2.1966	1.0957	1.0957
C2	1.4976		1.3368	2.3824	2.1101	2.1086	1.0888	2.1412	2.1412
C3	2.5029	1.3368		2.7561	1.0840	1.0837	2.1118	3.2118	3.2118
F4	1.3839	2.3824	2.7561		3.8401	2.4244	3.3563	2.0134	2.0134
H5	3.4889	2.1101	1.0840	3.8401		1.8603	2.4504	4.1220	4.1220
H6	2.7457	2.1086	1.0837	2.4244	1.8603		3.0787	3.4994	3.4994
H7	2.1966	1.0888	2.1118	3.3563	2.4504	3.0787		2.5516	2.5516
H8	1.0957	2.1412	3.2118	2.0134	4.1220	3.4994	2.5516		1.7786
H9	1.0957	2.1412	3.2118	2.0134	4.1220	3.4994	2.5516	1.7786

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

using model chemistry: MP2/6-311G**

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	123.919	C1	C2	H7	115.361
C2	C1	F4	111.480	C2	C1	H8	110.354
C2	C1	H9	110.354	C2	C3	H5	120.941
C2	C3	H6	120.827	C3	C2	H7	120.720
F4	C1	H8	108.021	F4	C1	H9	108.021
H5	C3	H6	118.232

	hartrees
Energy at 0K	-216.608711
Energy at 298.15K
HF Energy	-215.976723
Nuclear repulsion energy	114.067183

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	3282	3118	10.45	57.44	0.63	0.77
2	A	3208	3048	6.11	107.74	0.25	0.40
3	A	3181	3022	7.31	72.08	0.15	0.26
4	A	3153	2996	26.59	67.14	0.75	0.86
5	A	3090	2936	36.17	113.69	0.08	0.15
6	A	1705	1620	0.38	5.92	0.08	0.14
7	A	1528	1452	1.10	7.00	0.74	0.85
8	A	1479	1405	25.85	7.19	0.68	0.81
9	A	1423	1352	11.87	3.72	0.47	0.64
10	A	1313	1247	0.18	11.60	0.43	0.61
11	A	1296	1231	3.52	9.19	0.74	0.85
12	A	1196	1137	3.52	1.52	0.69	0.82
13	A	1086	1032	105.19	5.11	0.57	0.73
14	A	1027	976	36.58	0.70	0.70	0.82
15	A	1001	952	7.11	1.49	0.16	0.27
16	A	938	891	27.82	1.11	0.21	0.34
17	A	933	887	8.82	1.55	0.22	0.36
18	A	656	623	6.80	3.77	0.62	0.77
19	A	436	415	2.34	3.67	0.50	0.67
20	A	334	317	6.54	3.09	0.75	0.86
21	A	114	108	1.09	4.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.609	0.428	0.322
C2	0.643	-0.386	0.246
C3	1.803	0.096	-0.215
F4	-1.643	-0.221	-0.347
H5	2.702	-0.509	-0.232
H6	1.880	1.115	-0.585
H7	0.572	-1.410	0.606
H8	-0.927	0.560	1.360
H9	-0.461	1.409	-0.140

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4949	2.4926	1.3923	3.4855	2.7361	2.2032	1.0946	1.0939
C2	1.4949		1.3384	2.3668	2.1181	2.1154	1.0877	2.1454	2.1425
C3	2.4926	1.3384		3.4627	1.0845	1.0865	2.1116	3.1860	2.6181
F4	1.3923	2.3668	3.4627		4.3564	3.7751	2.6879	2.0096	2.0241
H5	3.4855	2.1181	1.0845	4.3564		1.8545	2.4605	4.1053	3.7009
H6	2.7361	2.1154	1.0865	3.7751	1.8545		3.0832	3.4601	2.4011
H7	2.2032	1.0877	2.1116	2.6879	2.4605	3.0832		2.5883	3.0937
H8	1.0946	2.1454	3.1860	2.0096	4.1053	3.4601	2.5883		1.7856
H9	1.0939	2.1425	2.6181	2.0241	3.7009	2.4011	3.0937	1.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.129	C1	C2	H7	116.206
C2	C1	F4	110.066	C2	C1	H8	110.943
C2	C1	H9	110.754	C2	C3	H5	121.546
C2	C3	H6	121.118	C3	C2	H7	120.657
F4	C1	H8	107.210	F4	C1	H9	108.408
H5	C3	H6	117.336

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

using model chemistry: MP2/6-311G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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