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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	-216.567297
Energy at 298.15K
HF Energy	-215.933291
Nuclear repulsion energy	115.830549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	3112	5.54
2	A'	3194	3026	6.54
3	A'	3178	3011	8.75
4	A'	3058	2897	42.71
5	A'	1736	1645	1.94
6	A'	1506	1427	1.42
7	A'	1457	1380	13.45
8	A'	1432	1356	11.95
9	A'	1312	1243	0.37
10	A'	1159	1098	53.22
11	A'	1021	968	26.88
12	A'	929	880	2.56
13	A'	610	578	6.04
14	A'	277	262	2.67
15	A"	3103	2939	39.66
16	A"	1276	1208	0.27
17	A"	1051	996	14.26
18	A"	1014	960	11.62
19	A"	946	896	29.73
20	A"	558	529	7.72
21	A"	175	165	2.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.953	-0.206	0.000
C2	0.000	0.961	0.000
C3	1.339	0.835	0.000
F4	-0.271	-1.412	0.000
H5	1.989	1.716	0.000
H6	1.811	-0.153	0.000
H7	-0.472	1.954	0.000
H8	-1.603	-0.174	0.895
H9	-1.603	-0.174	-0.895

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5062	2.5167	1.3856	3.5142	2.7642	2.2122	1.1071	1.1071
C2	1.5062		1.3447	2.3884	2.1280	2.1262	1.0994	2.1589	2.1589
C3	2.5167	1.3447		2.7641	1.0955	1.0950	2.1287	3.2366	3.2366
F4	1.3856	2.3884	2.7641		3.8595	2.4331	3.3718	2.0268	2.0268
H5	3.5142	2.1280	1.0955	3.8595		1.8777	2.4730	4.1573	4.1573
H6	2.7642	2.1262	1.0950	2.4331	1.8777		3.1066	3.5297	3.5297
H7	2.2122	1.0994	2.1287	3.3718	2.4730	3.1066		2.5710	2.5710
H8	1.1071	2.1589	3.2366	2.0268	4.1573	3.5297	2.5710		1.7906
H9	1.1071	2.1589	3.2366	2.0268	4.1573	3.5297	2.5710	1.7906

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

using model chemistry: CCSD/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	123.856	C1	C2	H7	115.331
C2	C1	F4	111.298	C2	C1	H8	110.476
C2	C1	H9	110.476	C2	C3	H5	121.058
C2	C3	H6	120.925	C3	C2	H7	120.813
F4	C1	H8	108.278	F4	C1	H9	108.278
H5	C3	H6	118.016

	hartrees
Energy at 0K	-216.565765
Energy at 298.15K
HF Energy	-215.932099
Nuclear repulsion energy	113.410373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3266	3094	11.90
2	A	3194	3026	5.98
3	A	3168	3001	9.09
4	A	3123	2958	32.78
5	A	3067	2906	39.89
6	A	1734	1642	0.37
7	A	1509	1429	0.96
8	A	1471	1393	23.12
9	A	1405	1331	18.45
10	A	1309	1240	0.12
11	A	1278	1211	3.16
12	A	1189	1126	3.60
13	A	1096	1039	105.93
14	A	1018	964	29.25
15	A	992	940	4.12
16	A	951	901	29.36
17	A	932	882	1.87
18	A	647	613	6.47
19	A	435	412	2.08
20	A	328	311	6.02
21	A	111	105	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.615	0.435	0.308
C2	0.644	-0.386	0.238
C3	1.820	0.093	-0.208
F4	-1.656	-0.227	-0.336
H5	2.725	-0.525	-0.214
H6	1.915	1.122	-0.577
H7	0.563	-1.421	0.598
H8	-0.923	0.594	1.359
H9	-0.471	1.420	-0.173

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5051	2.5130	1.3914	3.5148	2.7676	2.2176	1.1064	1.1052
C2	1.5051		1.3459	2.3758	2.1343	2.1344	1.0988	2.1610	2.1618
C3	2.5130	1.3459		3.4931	1.0959	1.0978	2.1264	3.1982	2.6481
F4	1.3914	2.3758	3.4931		4.3929	3.8252	2.6867	2.0209	2.0355
H5	3.5148	2.1343	1.0959	4.3929		1.8712	2.4774	4.1271	3.7418
H6	2.7676	2.1344	1.0978	3.8252	1.8712		3.1109	3.4760	2.4387
H7	2.2176	1.0988	2.1264	2.6867	2.4774	3.1109		2.6164	3.1198
H8	1.1064	2.1610	3.1982	2.0209	4.1271	3.4760	2.6164		1.7979
H9	1.1052	2.1618	2.6481	2.0355	3.7418	2.4387	3.1198	1.7979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.541	C1	C2	H7	115.910
C2	C1	F4	110.154	C2	C1	H8	110.766
C2	C1	H9	110.902	C2	C3	H5	121.539
C2	C3	H6	121.385	C3	C2	H7	120.539
F4	C1	H8	107.457	F4	C1	H9	108.695
H5	C3	H6	117.075

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

using model chemistry: CCSD/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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