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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	-216.575244
Energy at 298.15K
HF Energy	-215.947297
Nuclear repulsion energy	115.388556

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'	3303	3167	3.23	46.60	0.71	0.83
2	A'	3203	3072	5.84	183.33	0.11	0.20
3	A'	3189	3059	5.97	24.43	0.55	0.71
4	A'	3078	2952	31.14	169.73	0.09	0.16
5	A'	1698	1629	3.56	20.89	0.02	0.04
6	A'	1490	1429	2.10	10.57	0.57	0.73
7	A'	1447	1387	7.40	5.79	0.42	0.59
8	A'	1404	1346	10.82	2.58	0.55	0.71
9	A'	1303	1250	0.17	16.00	0.21	0.34
10	A'	1121	1075	49.78	1.65	0.70	0.83
11	A'	996	955	35.94	4.55	0.66	0.80
12	A'	919	881	6.26	7.35	0.05	0.09
13	A'	597	573	7.26	1.44	0.73	0.84
14	A'	264	253	2.68	1.04	0.43	0.61
15	A"	3134	3006	16.71	73.22	0.75	0.86
16	A"	1254	1202	0.00	3.38	0.75	0.86
17	A"	1037	994	11.52	0.28	0.75	0.86
18	A"	1006	965	17.30	0.17	0.75	0.86
19	A"	945	906	35.21	1.90	0.75	0.86
20	A"	554	532	10.89	1.23	0.75	0.86
21	A"	168	161	3.32	0.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.957	-0.195	0.000
C2	0.000	0.962	0.000
C3	1.343	0.841	0.000
F4	-0.272	-1.425	0.000
H5	1.980	1.727	0.000
H6	1.819	-0.142	0.000
H7	-0.470	1.953	0.000
H8	-1.599	-0.180	0.896
H9	-1.599	-0.180	-0.896

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5009	2.5218	1.4078	3.5101	2.7757	2.2021	1.1027	1.1027
C2	1.5009		1.3481	2.4021	2.1232	2.1271	1.0968	2.1593	2.1593
C3	2.5218	1.3481		2.7822	1.0919	1.0917	2.1264	3.2400	3.2400
F4	1.4078	2.4021	2.7822		3.8741	2.4530	3.3835	2.0285	2.0285
H5	3.5101	2.1232	1.0919	3.8741		1.8757	2.4607	4.1535	4.1535
H6	2.7757	2.1271	1.0917	2.4530	1.8757		3.1021	3.5333	3.5333
H7	2.2021	1.0968	2.1264	3.3835	2.4607	3.1021		2.5740	2.5740
H8	1.1027	2.1593	3.2400	2.0285	4.1535	3.5333	2.5740		1.7923
H9	1.1027	2.1593	3.2400	2.0285	4.1535	3.5333	2.5740	1.7923

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

using model chemistry: MP2/aug-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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.454	C1	C2	H7	115.041
C2	C1	F4	111.304	C2	C1	H8	111.139
C2	C1	H9	111.139	C2	C3	H5	120.600
C2	C3	H6	120.988	C3	C2	H7	120.506
F4	C1	H8	107.181	F4	C1	H9	107.181
H5	C3	H6	118.413

	hartrees
Energy at 0K	-216.575495
Energy at 298.15K
HF Energy	-215.947080
Nuclear repulsion energy	113.122347

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	3285	3150	8.36	54.92	0.59	0.75
2	A	3212	3081	5.12	106.88	0.20	0.33
3	A	3179	3048	6.37	90.05	0.09	0.16
4	A	3160	3030	15.34	60.19	0.75	0.86
5	A	3091	2964	28.53	126.80	0.06	0.11
6	A	1692	1623	0.24	22.22	0.04	0.07
7	A	1497	1436	4.45	2.71	0.70	0.82
8	A	1456	1396	14.12	9.32	0.52	0.68
9	A	1373	1317	13.28	3.58	0.23	0.38
10	A	1307	1253	0.05	11.84	0.27	0.43
11	A	1255	1203	4.89	6.37	0.70	0.82
12	A	1182	1134	3.64	1.48	0.34	0.51
13	A	1022	980	64.85	3.57	0.66	0.79
14	A	1008	966	85.34	3.06	0.61	0.76
15	A	985	945	12.26	4.39	0.07	0.13
16	A	959	920	33.60	1.75	0.72	0.84
17	A	924	886	4.19	3.92	0.13	0.24
18	A	654	628	6.97	1.43	0.23	0.37
19	A	428	410	1.93	2.97	0.30	0.47
20	A	335	321	8.15	1.12	0.75	0.85
21	A	116	111	1.12	2.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.607	0.422	0.354
C2	0.648	-0.389	0.264
C3	1.802	0.103	-0.233
F4	-1.644	-0.217	-0.376
H5	2.713	-0.501	-0.262
H6	1.860	1.126	-0.616
H7	0.599	-1.418	0.638
H8	-0.968	0.508	1.391
H9	-0.471	1.426	-0.078

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4973	2.5005	1.4201	3.5002	2.7433	2.2183	1.1014	1.1009
C2	1.4973		1.3499	2.3855	2.1335	2.1312	1.0955	2.1651	2.1594
C3	2.5005	1.3499		3.4639	1.0924	1.0943	2.1262	3.2370	2.6347
F4	1.4201	2.3855	3.4639		4.3668	3.7604	2.7382	2.0262	2.0403
H5	3.5002	2.1335	1.0924	4.3668		1.8703	2.4740	4.1592	3.7254
H6	2.7433	2.1312	1.0943	3.7604	1.8703		3.1045	3.5232	2.4113
H7	2.2183	1.0955	2.1262	2.7382	2.4740	3.1045		2.5945	3.1213
H8	1.1014	2.1651	3.2370	2.0262	4.1592	3.5232	2.5945		1.8023
H9	1.1009	2.1594	2.6347	2.0403	3.7254	2.4113	3.1213	1.8023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.774	C1	C2	H7	116.786
C2	C1	F4	109.675	C2	C1	H8	111.943
C2	C1	H9	111.512	C2	C3	H5	121.396
C2	C3	H6	121.018	C3	C2	H7	120.435
F4	C1	H8	106.257	F4	C1	H9	107.379
H5	C3	H6	117.585

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

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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