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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	-216.562802
Energy at 298.15K
HF Energy	-215.936232
Nuclear repulsion energy	115.936492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3328	3108	6.34
2	A'	3237	3022	6.24
3	A'	3219	3006	11.61
4	A'	3115	2909	34.59
5	A'	1748	1632	2.56
6	A'	1554	1451	0.67
7	A'	1491	1393	5.83
8	A'	1452	1356	18.05
9	A'	1342	1253	0.39
10	A'	1152	1075	46.00
11	A'	1028	960	45.68
12	A'	930	868	4.77
13	A'	610	570	7.64
14	A'	270	252	3.25
15	A"	3164	2955	23.94
16	A"	1278	1194	0.00
17	A"	1069	998	16.97
18	A"	1016	948	19.88
19	A"	938	876	39.88
20	A"	555	518	11.46
21	A"	148	138	3.92

Atom	x (Å)	y (Å)	z (Å)
C1	-0.954	-0.199	0.000
C2	0.000	0.958	0.000
C3	1.333	0.845	0.000
F4	-0.267	-1.421	0.000
H5	1.964	1.724	0.000
H6	1.817	-0.121	0.000
H7	-0.472	1.936	0.000
H8	-1.590	-0.189	0.888
H9	-1.590	-0.189	-0.888

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4998	2.5146	1.4023	3.4944	2.7727	2.1885	1.0921	1.0921
C2	1.4998		1.3382	2.3944	2.1076	2.1138	1.0859	2.1523	2.1523
C3	2.5146	1.3382		2.7744	1.0814	1.0808	2.1098	3.2253	3.2253
F4	1.4023	2.3944	2.7744		3.8558	2.4564	3.3635	2.0138	2.0138
H5	3.4944	2.1076	1.0814	3.8558		1.8509	2.4454	4.1321	4.1321
H6	2.7727	2.1138	1.0808	2.4564	1.8509		3.0783	3.5214	3.5214
H7	2.1885	1.0859	2.1098	3.3635	2.4454	3.0783		2.5601	2.5601
H8	1.0921	2.1523	3.2253	2.0138	4.1321	3.5214	2.5601		1.7767
H9	1.0921	2.1523	3.2253	2.0138	4.1321	3.5214	2.5601	1.7767

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

using model chemistry: CCSD/6-31+G**

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	124.662	C1	C2	H7	114.696
C2	C1	F4	111.140	C2	C1	H8	111.309
C2	C1	H9	111.309	C2	C3	H5	120.800
C2	C3	H6	121.452	C3	C2	H7	120.642
F4	C1	H8	107.013	F4	C1	H9	107.013
H5	C3	H6	117.748

	hartrees
Energy at 0K	-216.563123
Energy at 298.15K
HF Energy	-215.936265
Nuclear repulsion energy	113.730500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3311	3091	13.18
2	A	3242	3028	6.55
3	A	3216	3003	10.37
4	A	3187	2976	20.42
5	A	3126	2919	31.89
6	A	1745	1629	0.24
7	A	1560	1456	1.95
8	A	1505	1405	15.70
9	A	1423	1329	22.88
10	A	1341	1253	0.09
11	A	1288	1203	2.91
12	A	1210	1129	3.16
13	A	1059	989	121.57
14	A	1025	957	47.40
15	A	1003	937	2.21
16	A	955	891	40.43
17	A	949	886	3.59
18	A	656	612	7.41
19	A	436	407	2.21
20	A	339	316	8.50
21	A	111	103	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.435	0.332
C2	0.646	-0.382	0.260
C3	1.801	0.093	-0.224
F4	-1.643	-0.228	-0.357
H5	2.699	-0.509	-0.241
H6	1.880	1.100	-0.616
H7	0.579	-1.395	0.641
H8	-0.951	0.563	1.359
H9	-0.476	1.411	-0.136

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4961	2.4933	1.4110	3.4840	2.7415	2.2015	1.0913	1.0903
C2	1.4961		1.3396	2.3756	2.1171	2.1181	1.0845	2.1567	2.1519
C3	2.4933	1.3396		3.4612	1.0816	1.0835	2.1115	3.2098	2.6323
F4	1.4110	2.3756	3.4612		4.3524	3.7732	2.7005	2.0120	2.0243
H5	3.4840	2.1171	1.0816	4.3524		1.8449	2.4614	4.1273	3.7121
H6	2.7415	2.1181	1.0835	3.7732	1.8449		3.0822	3.4935	2.4237
H7	2.2015	1.0845	2.1115	2.7005	2.4614	3.0822		2.5863	3.0970
H8	1.0913	2.1567	3.2098	2.0120	4.1273	3.4935	2.5863		1.7836
H9	1.0903	2.1519	2.6323	2.0243	3.7121	2.4237	3.0970	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.010	C1	C2	H7	116.188
C2	C1	F4	109.570	C2	C1	H8	111.978
C2	C1	H9	111.655	C2	C3	H5	121.586
C2	C3	H6	121.529	C3	C2	H7	120.796
F4	C1	H8	106.345	F4	C1	H9	107.365
H5	C3	H6	116.884

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

using model chemistry: CCSD/6-31+G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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