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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	-216.633748
Energy at 298.15K
HF Energy	-216.001176
Nuclear repulsion energy	116.466447

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'	3313	3141	3.32	45.63	0.72	0.84
2	A'	3217	3050	4.69	165.74	0.13	0.23
3	A'	3203	3036	6.94	26.71	0.69	0.82
4	A'	3093	2932	34.13	156.94	0.10	0.19
5	A'	1716	1627	2.74	9.47	0.02	0.04
6	A'	1534	1454	3.15	11.97	0.66	0.80
7	A'	1472	1395	7.06	8.18	0.47	0.64
8	A'	1451	1375	14.56	6.73	0.75	0.85
9	A'	1327	1258	0.15	13.34	0.27	0.42
10	A'	1148	1089	49.05	2.22	0.75	0.85
11	A'	1021	968	39.87	4.71	0.74	0.85
12	A'	925	877	3.12	4.71	0.09	0.16
13	A'	615	583	6.54	1.67	0.75	0.86
14	A'	273	259	2.73	1.04	0.54	0.70
15	A"	3145	2981	23.52	75.36	0.75	0.86
16	A"	1284	1217	0.00	8.46	0.75	0.86
17	A"	1064	1008	15.08	0.27	0.75	0.86
18	A"	1014	961	20.09	0.14	0.75	0.86
19	A"	864	819	40.16	0.74	0.75	0.86
20	A"	544	515	9.02	5.09	0.75	0.86
21	A"	153	145	3.36	2.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.945	-0.202	0.000
C2	0.000	0.954	0.000
C3	1.327	0.843	0.000
F4	-0.268	-1.416	0.000
H5	1.954	1.723	0.000
H6	1.807	-0.124	0.000
H7	-0.475	1.931	0.000
H8	-1.582	-0.179	0.887
H9	-1.582	-0.179	-0.887

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4936	2.5007	1.3893	3.4803	2.7532	2.1842	1.0924	1.0924
C2	1.4936		1.3314	2.3855	2.1001	2.1048	1.0856	2.1385	2.1385
C3	2.5007	1.3314		2.7658	1.0806	1.0806	2.1042	3.2080	3.2080
F4	1.3893	2.3855	2.7658		3.8464	2.4448	3.3530	2.0103	2.0103
H5	3.4803	2.1001	1.0806	3.8464		1.8533	2.4381	4.1120	4.1120
H6	2.7532	2.1048	1.0806	2.4448	1.8533		3.0711	3.5036	3.5036
H7	2.1842	1.0856	2.1042	3.3530	2.4381	3.0711		2.5422	2.5422
H8	1.0924	2.1385	3.2080	2.0103	4.1120	3.5036	2.5422		1.7745
H9	1.0924	2.1385	3.2080	2.0103	4.1120	3.5036	2.5422	1.7745

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

using model chemistry: MP2/TZVP

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	124.457	C1	C2	H7	114.824
C2	C1	F4	111.632	C2	C1	H8	110.623
C2	C1	H9	110.623	C2	C3	H5	120.726
C2	C3	H6	121.191	C3	C2	H7	120.719
F4	C1	H8	107.604	F4	C1	H9	107.604
H5	C3	H6	118.083

	hartrees
Energy at 0K	-216.634129
Energy at 298.15K
HF Energy	-216.000924
Nuclear repulsion energy	114.243393

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	3297	3125	9.04	53.29	0.60	0.75
2	A	3223	3055	5.58	105.11	0.22	0.37
3	A	3197	3030	6.80	78.26	0.14	0.24
4	A	3169	3003	21.54	63.92	0.75	0.86
5	A	3105	2943	32.88	117.69	0.07	0.14
6	A	1712	1623	0.34	10.22	0.04	0.08
7	A	1534	1454	1.70	5.55	0.72	0.83
8	A	1488	1411	21.62	8.43	0.58	0.73
9	A	1430	1356	15.07	4.20	0.46	0.63
10	A	1329	1259	0.07	11.00	0.34	0.51
11	A	1297	1229	3.23	10.22	0.71	0.83
12	A	1204	1142	3.56	1.44	0.69	0.82
13	A	1056	1001	115.24	5.96	0.53	0.69
14	A	1014	961	52.10	1.12	0.40	0.57
15	A	1003	951	4.29	1.73	0.13	0.22
16	A	942	893	5.46	2.31	0.12	0.21
17	A	893	847	29.51	0.72	0.58	0.74
18	A	653	619	6.03	2.71	0.57	0.73
19	A	435	412	1.78	3.03	0.47	0.64
20	A	340	322	7.32	2.53	0.75	0.86
21	A	118	112	1.19	3.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.414	0.347
C2	0.646	-0.389	0.256
C3	1.787	0.104	-0.227
F4	-1.633	-0.211	-0.369
H5	2.690	-0.489	-0.263
H6	1.846	1.119	-0.600
H7	0.593	-1.410	0.617
H8	-0.947	0.503	1.379
H9	-0.461	1.409	-0.075

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4895	2.4788	1.4002	3.4699	2.7198	2.1986	1.0911	1.0905
C2	1.4895		1.3330	2.3698	2.1104	2.1084	1.0842	2.1443	2.1378
C3	2.4788	1.3330		3.4371	1.0809	1.0830	2.1048	3.1958	2.6037
F4	1.4002	2.3698	3.4371		4.3326	3.7312	2.7135	2.0090	2.0212
H5	3.4699	2.1104	1.0809	4.3326		1.8475	2.4532	4.1119	3.6832
H6	2.7198	2.1084	1.0830	3.7312	1.8475		3.0735	3.4779	2.3833
H7	2.1986	1.0842	2.1048	2.7135	2.4532	3.0735		2.5713	3.0883
H8	1.0911	2.1443	3.1958	2.0090	4.1119	3.4779	2.5713		1.7812
H9	1.0905	2.1378	2.6037	2.0212	3.6832	2.3833	3.0883	1.7812

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.768	C1	C2	H7	116.476
C2	C1	F4	110.148	C2	C1	H8	111.458
C2	C1	H9	110.963	C2	C3	H5	121.567
C2	C3	H6	121.194	C3	C2	H7	120.751
F4	C1	H8	106.833	F4	C1	H9	107.831
H5	C3	H6	117.239

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

using model chemistry: MP2/TZVP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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