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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	-216.664134
Energy at 298.15K
HF Energy	-215.999936
Nuclear repulsion energy	117.453497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3359	3096	3.48
2	A'	3274	3018	4.68
3	A'	3258	3003	6.60
4	A'	3149	2903	32.32
5	A'	1802	1661	4.42
6	A'	1575	1452	3.04
7	A'	1516	1397	11.35
8	A'	1493	1376	10.34
9	A'	1372	1265	0.39
10	A'	1205	1111	69.20
11	A'	1064	981	31.97
12	A'	952	878	1.50
13	A'	636	587	8.13
14	A'	276	255	2.44
15	A"	3191	2941	20.00
16	A"	1339	1235	0.14
17	A"	1110	1024	13.46
18	A"	1071	987	8.47
19	A"	1028	948	47.10
20	A"	592	546	10.80
21	A"	184	170	3.44

Atom	x (Å)	y (Å)	z (Å)
C1	-0.936	-0.214	0.000
C2	0.000	0.945	0.000
C3	1.314	0.850	0.000
F4	-0.264	-1.404	0.000
H5	1.930	1.730	0.000
H6	1.806	-0.105	0.000
H7	-0.480	1.910	0.000
H8	-1.572	-0.192	0.880
H9	-1.572	-0.192	-0.880

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4896	2.4894	1.3663	3.4636	2.7439	2.1725	1.0854	1.0854
C2	1.4896		1.3176	2.3633	2.0840	2.0883	1.0783	2.1299	2.1299
C3	2.4894	1.3176		2.7519	1.0740	1.0739	2.0840	3.1920	3.1920
F4	1.3663	2.3633	2.7519		3.8259	2.4439	3.3209	1.9875	1.9875
H5	3.4636	2.0840	1.0740	3.8259		1.8387	2.4174	4.0906	4.0906
H6	2.7439	2.0883	1.0739	2.4439	1.8387		3.0469	3.4910	3.4910
H7	2.1725	1.0783	2.0840	3.3209	2.4174	3.0469		2.5269	2.5269
H8	1.0854	2.1299	3.1920	1.9875	4.0906	3.4910	2.5269		1.7593
H9	1.0854	2.1299	3.1920	1.9875	4.0906	3.4910	2.5269	1.7593

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

using model chemistry: CISD/6-311+G(3df,2p)

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	124.830	C1	C2	H7	114.617
C2	C1	F4	111.612	C2	C1	H8	110.633
C2	C1	H9	110.633	C2	C3	H5	120.905
C2	C3	H6	121.337	C3	C2	H7	120.553
F4	C1	H8	107.774	F4	C1	H9	107.774
H5	C3	H6	117.758

	hartrees
Energy at 0K	-216.663837
Energy at 298.15K
HF Energy	-215.999809
Nuclear repulsion energy	115.221130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3343	3081	8.25
2	A	3276	3020	4.25
3	A	3250	2996	7.28
4	A	3216	2965	17.46
5	A	3161	2914	29.15
6	A	1800	1659	0.39
7	A	1583	1459	3.14
8	A	1531	1411	24.25
9	A	1465	1350	13.15
10	A	1371	1264	0.10
11	A	1339	1234	4.50
12	A	1239	1142	3.71
13	A	1130	1042	137.90
14	A	1086	1001	17.18
15	A	1040	959	25.23
16	A	1031	951	32.43
17	A	970	894	2.42
18	A	691	637	7.63
19	A	453	417	2.15
20	A	351	324	7.70
21	A	123	113	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.609	0.423	0.320
C2	0.642	-0.380	0.244
C3	1.784	0.097	-0.213
F4	-1.623	-0.221	-0.346
H5	2.677	-0.500	-0.228
H6	1.862	1.104	-0.586
H7	0.577	-1.393	0.606
H8	-0.933	0.546	1.348
H9	-0.477	1.399	-0.130

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4884	2.4727	1.3744	3.4566	2.7181	2.1871	1.0845	1.0831
C2	1.4884		1.3187	2.3468	2.0923	2.0920	1.0775	2.1346	2.1347
C3	2.4727	1.3187		3.4242	1.0744	1.0762	2.0848	3.1653	2.6099
F4	1.3744	2.3468	3.4242		4.3109	3.7362	2.6681	1.9839	1.9965
H5	3.4566	2.0923	1.0744	4.3109		1.8336	2.4300	4.0756	3.6825
H6	2.7181	2.0920	1.0762	3.7362	1.8336		3.0500	3.4440	2.4009
H7	2.1871	1.0775	2.0848	2.6681	2.4300	3.0500		2.5669	3.0733
H8	1.0845	2.1346	3.1653	1.9839	4.0756	3.4440	2.5669		1.7665
H9	1.0831	2.1347	2.6099	1.9965	3.6825	2.4009	3.0733	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.378	C1	C2	H7	116.020
C2	C1	F4	110.055	C2	C1	H8	111.155
C2	C1	H9	111.250	C2	C3	H5	121.591
C2	C3	H6	121.415	C3	C2	H7	120.594
F4	C1	H8	106.983	F4	C1	H9	108.085
H5	C3	H6	116.994

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

using model chemistry: CISD/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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