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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	-216.505176
Energy at 298.15K
HF Energy	-215.915744
Nuclear repulsion energy	116.117903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	3126	7.82
2	A'	3200	3047	6.35
3	A'	3178	3027	11.38
4	A'	3060	2914	39.77
5	A'	1750	1667	1.57
6	A'	1563	1488	0.78
7	A'	1484	1413	8.28
8	A'	1459	1389	15.19
9	A'	1340	1276	0.33
10	A'	1162	1106	41.02
11	A'	1036	987	33.70
12	A'	937	892	2.88
13	A'	613	584	5.61
14	A'	282	269	3.11
15	A"	3101	2953	41.02
16	A"	1281	1220	0.03
17	A"	1079	1027	12.19
18	A"	1020	972	15.81
19	A"	942	897	35.87
20	A"	564	537	7.47
21	A"	164	156	3.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.954	-0.198	0.000
C2	0.000	0.960	0.000
C3	1.330	0.831	0.000
F4	-0.265	-1.411	0.000
H5	1.983	1.700	0.000
H6	1.803	-0.148	0.000
H7	-0.468	1.947	0.000
H8	-1.599	-0.178	0.890
H9	-1.599	-0.178	-0.890

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5006	2.5051	1.3949	3.4969	2.7569	2.1991	1.0992	1.0992
C2	1.5006		1.3368	2.3861	2.1166	2.1160	1.0916	2.1545	2.1545
C3	2.5051	1.3368		2.7512	1.0871	1.0862	2.1165	3.2230	3.2230
F4	1.3949	2.3861	2.7512		3.8381	2.4229	3.3638	2.0232	2.0232
H5	3.4969	2.1166	1.0871	3.8381		1.8564	2.4635	4.1407	4.1407
H6	2.7569	2.1160	1.0862	2.4229	1.8564		3.0889	3.5159	3.5159
H7	2.1991	1.0916	2.1165	3.3638	2.4635	3.0889		2.5655	2.5655
H8	1.0992	2.1545	3.2230	2.0232	4.1407	3.5159	2.5655		1.7797
H9	1.0992	2.1545	3.2230	2.0232	4.1407	3.5159	2.5655	1.7797

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

using model chemistry: QCISD/6-31G*

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	123.891	C1	C2	H7	115.154
C2	C1	F4	110.936	C2	C1	H8	110.997
C2	C1	H9	110.997	C2	C3	H5	121.328
C2	C3	H6	121.342	C3	C2	H7	120.955
F4	C1	H8	107.834	F4	C1	H9	107.834
H5	C3	H6	117.331

	hartrees
Energy at 0K	-216.503975
Energy at 298.15K
HF Energy	-215.915018
Nuclear repulsion energy	113.693722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3105	15.15
2	A	3196	3043	5.83
3	A	3175	3023	10.57
4	A	3121	2972	33.90
5	A	3070	2923	37.28
6	A	1747	1664	0.35
7	A	1565	1490	0.52
8	A	1501	1430	19.62
9	A	1430	1361	19.92
10	A	1338	1274	0.05
11	A	1287	1225	2.40
12	A	1211	1153	2.19
13	A	1092	1040	99.54
14	A	1032	983	29.25
15	A	1010	962	3.03
16	A	952	907	32.45
17	A	948	903	6.97
18	A	651	620	6.35
19	A	443	422	2.26
20	A	330	314	6.68
21	A	109	104	1.26

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.453	0.293
C2	0.640	-0.378	0.240
C3	1.816	0.081	-0.204
F4	-1.657	-0.240	-0.322
H5	2.711	-0.537	-0.199
H6	1.928	1.094	-0.588
H7	0.543	-1.398	0.613
H8	-0.911	0.653	1.329
H9	-0.470	1.409	-0.228

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4979	2.4996	1.4012	3.4957	2.7579	2.2015	1.0985	1.0973
C2	1.4979		1.3380	2.3688	2.1229	2.1240	1.0906	2.1570	2.1550
C3	2.4996	1.3380		3.4895	1.0875	1.0896	2.1153	3.1801	2.6440
F4	1.4012	2.3688	3.4895		4.3794	3.8342	2.6563	2.0196	2.0335
H5	3.4957	2.1229	1.0875	4.3794		1.8507	2.4699	4.1072	3.7292
H6	2.7579	2.1240	1.0896	3.8342	1.8507		3.0939	3.4540	2.4454
H7	2.2015	1.0906	2.1153	2.6563	2.4699	3.0939		2.6137	3.1005
H8	1.0985	2.1570	3.1801	2.0196	4.1072	3.4540	2.6137		1.7863
H9	1.0973	2.1550	2.6440	2.0335	3.7292	2.4454	3.1005	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.532	C1	C2	H7	115.638
C2	C1	F4	109.536	C2	C1	H8	111.432
C2	C1	H9	111.344	C2	C3	H5	121.808
C2	C3	H6	121.749	C3	C2	H7	120.816
F4	C1	H8	107.169	F4	C1	H9	108.340
H5	C3	H6	116.443

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

using model chemistry: QCISD/6-31G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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