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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	-216.478049
Energy at 298.15K
HF Energy	-215.934770
Nuclear repulsion energy	116.607071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3371	3115	4.58
2	A'	3280	3031	6.35
3	A'	3263	3015	6.88
4	A'	3147	2908	41.63
5	A'	1810	1673	2.45
6	A'	1548	1430	1.77
7	A'	1501	1387	17.00
8	A'	1476	1363	11.22
9	A'	1354	1251	0.30
10	A'	1201	1109	63.17
11	A'	1055	975	28.29
12	A'	955	882	2.23
13	A'	630	582	6.84
14	A'	282	261	2.68
15	A"	3194	2951	38.48
16	A"	1317	1217	0.35
17	A"	1092	1009	17.47
18	A"	1059	978	6.98
19	A"	1008	932	37.37
20	A"	583	539	8.44
21	A"	182	169	3.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.945	-0.210	0.000
C2	0.000	0.954	0.000
C3	1.326	0.839	0.000
F4	-0.267	-1.406	0.000
H5	1.966	1.720	0.000
H6	1.805	-0.137	0.000
H7	-0.475	1.937	0.000
H8	-1.591	-0.181	0.889
H9	-1.591	-0.181	-0.889

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4992	2.5018	1.3745	3.4924	2.7506	2.1982	1.0991	1.0991
C2	1.4992		1.3313	2.3755	2.1100	2.1092	1.0918	2.1467	2.1467
C3	2.5018	1.3313		2.7538	1.0882	1.0876	2.1093	3.2155	3.2155
F4	1.3745	2.3755	2.7538		3.8419	2.4302	3.3499	2.0104	2.0104
H5	3.4924	2.1100	1.0882	3.8419		1.8637	2.4507	4.1296	4.1296
H6	2.7506	2.1092	1.0876	2.4302	1.8637		3.0823	3.5102	3.5102
H7	2.1982	1.0918	2.1093	3.3499	2.4507	3.0823		2.5538	2.5538
H8	1.0991	2.1467	3.2155	2.0104	4.1296	3.5102	2.5538		1.7775
H9	1.0991	2.1467	3.2155	2.0104	4.1296	3.5102	2.5538	1.7775

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

using model chemistry: CID/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	124.116	C1	C2	H7	115.171
C2	C1	F4	111.432	C2	C1	H8	110.472
C2	C1	H9	110.472	C2	C3	H5	121.083
C2	C3	H6	121.049	C3	C2	H7	120.713
F4	C1	H8	108.216	F4	C1	H9	108.216
H5	C3	H6	117.868

	hartrees
Energy at 0K	-216.476593
Energy at 298.15K
HF Energy	-215.933578
Nuclear repulsion energy	114.220444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3352	3097	10.36
2	A	3279	3030	5.29
3	A	3253	3006	8.37
4	A	3215	2971	30.57
5	A	3157	2917	39.06
6	A	1809	1671	0.40
7	A	1552	1434	1.45
8	A	1514	1399	28.36
9	A	1449	1339	19.14
10	A	1352	1249	0.11
11	A	1318	1218	3.82
12	A	1224	1131	3.81
13	A	1139	1052	121.30
14	A	1069	988	23.99
15	A	1025	947	2.27
16	A	1013	936	41.25
17	A	960	887	2.56
18	A	676	625	7.11
19	A	449	415	2.28
20	A	339	313	6.57
21	A	117	108	1.29

Atom	x (Å)	y (Å)	z (Å)
C1	-0.613	0.434	0.303
C2	0.642	-0.381	0.236
C3	1.808	0.091	-0.205
F4	-1.645	-0.228	-0.331
H5	2.706	-0.523	-0.208
H6	1.905	1.112	-0.575
H7	0.561	-1.409	0.594
H8	-0.917	0.593	1.346
H9	-0.474	1.410	-0.178

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4979	2.4967	1.3808	3.4917	2.7514	2.2042	1.0984	1.0970
C2	1.4979		1.3323	2.3615	2.1157	2.1168	1.0914	2.1484	2.1508
C3	2.4967	1.3323		3.4697	1.0885	1.0904	2.1073	3.1756	2.6359
F4	1.3808	2.3615	3.4697		4.3628	3.8025	2.6679	2.0046	2.0193
H5	3.4917	2.1157	1.0885	4.3628		1.8578	2.4548	4.0979	3.7222
H6	2.7514	2.1168	1.0904	3.8025	1.8578		3.0865	3.4535	2.4307
H7	2.2042	1.0914	2.1073	2.6679	2.4548	3.0865		2.6002	3.1007
H8	1.0984	2.1484	3.1756	2.0046	4.0979	3.4535	2.6002		1.7851
H9	1.0970	2.1508	2.6359	2.0193	3.7222	2.4307	3.1007	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.711	C1	C2	H7	115.811
C2	C1	F4	110.171	C2	C1	H8	110.748
C2	C1	H9	111.023	C2	C3	H5	121.523
C2	C3	H6	121.477	C3	C2	H7	120.468
F4	C1	H8	107.367	F4	C1	H9	108.628
H5	C3	H6	116.999

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

using model chemistry: CID/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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