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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	-216.804855
Energy at 298.15K	-216.799401
HF Energy	-215.912821
Nuclear repulsion energy	117.217722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3420	3420	9.72	52.87	0.74	0.85
2	A'	3340	3340	9.12	144.23	0.13	0.24
3	A'	3319	3319	15.62	31.81	0.73	0.85
4	A'	3211	3211	51.75	145.43	0.13	0.22
5	A'	1882	1882	2.04	27.30	0.18	0.31
6	A'	1650	1650	1.08	16.75	0.65	0.79
7	A'	1579	1579	18.66	12.13	0.54	0.70
8	A'	1562	1562	14.14	5.01	0.67	0.80
9	A'	1424	1424	0.52	23.11	0.35	0.52
10	A'	1236	1236	67.83	2.23	0.75	0.86
11	A'	1101	1101	40.89	5.49	0.71	0.83
12	A'	970	970	2.84	7.52	0.15	0.26
13	A'	654	654	9.28	1.77	0.72	0.84
14	A'	289	289	2.90	1.16	0.59	0.74
15	A"	3253	3253	55.17	94.27	0.75	0.86
16	A"	1388	1388	0.33	10.02	0.75	0.86
17	A"	1156	1156	19.16	1.48	0.75	0.86
18	A"	1115	1115	5.90	0.00	0.75	0.86
19	A"	1076	1076	47.44	1.80	0.75	0.86
20	A"	611	611	7.54	11.48	0.75	0.86
21	A"	183	183	3.79	5.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.940	-0.220	0.000
C2	0.000	0.949	0.000
C3	1.315	0.854	0.000
F4	-0.262	-1.404	0.000
H5	1.939	1.733	0.000
H6	1.813	-0.101	0.000
H7	-0.482	1.916	0.000
H8	-1.578	-0.202	0.880
H9	-1.578	-0.202	-0.880

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4998	2.4976	1.3646	3.4785	2.7553	2.1846	1.0873	1.0873
C2	1.4998		1.3184	2.3678	2.0912	2.0947	1.0810	2.1423	2.1423
C3	2.4976	1.3184		2.7547	1.0777	1.0767	2.0878	3.2030	3.2030
F4	1.3646	2.3678	2.7547		3.8324	2.4507	3.3279	1.9880	1.9880
H5	3.4785	2.0912	1.0777	3.8324		1.8378	2.4281	4.1093	4.1093
H6	2.7553	2.0947	1.0767	2.4507	1.8378		3.0555	3.5048	3.5048
H7	2.1846	1.0810	2.0878	3.3279	2.4281	3.0555		2.5420	2.5420
H8	1.0873	2.1423	3.2030	1.9880	4.1093	3.5048	2.5420		1.7603
H9	1.0873	2.1423	3.2030	1.9880	4.1093	3.5048	2.5420	1.7603

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

using model chemistry: CBS-Q

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	124.682	C1	C2	H7	114.686
C2	C1	F4	111.420	C2	C1	H8	110.788
C2	C1	H9	110.788	C2	C3	H5	121.238
C2	C3	H6	121.668	C3	C2	H7	120.632
F4	C1	H8	107.808	F4	C1	H9	107.808
H5	C3	H6	117.094

	hartrees
Energy at 0K	-216.804744
Energy at 298.15K	-216.799194
HF Energy	-215.911986
Nuclear repulsion energy	114.913593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3399	3399	19.15	60.96	0.60	0.75
2	A	3339	3339	7.81	114.58	0.26	0.42
3	A	3314	3314	17.58	53.65	0.15	0.26
4	A	3279	3279	37.85	63.75	0.74	0.85
5	A	3224	3224	49.37	110.80	0.13	0.23
6	A	1881	1881	0.37	27.00	0.18	0.30
7	A	1652	1652	0.75	8.23	0.72	0.83
8	A	1596	1596	32.66	9.89	0.59	0.74
9	A	1530	1530	23.33	5.81	0.46	0.63
10	A	1422	1422	0.15	19.28	0.40	0.57
11	A	1389	1389	4.24	14.49	0.73	0.84
12	A	1276	1276	3.61	2.38	0.68	0.81
13	A	1167	1167	152.73	5.67	0.66	0.80
14	A	1134	1134	15.80	1.80	0.71	0.83
15	A	1082	1082	38.05	1.65	0.71	0.83
16	A	1066	1066	17.71	1.65	0.13	0.23
17	A	996	996	5.09	3.77	0.15	0.27
18	A	703	703	6.92	7.48	0.65	0.79
19	A	467	467	2.53	4.67	0.50	0.66
20	A	355	355	7.99	3.61	0.75	0.86
21	A	120	120	1.57	7.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.613	0.440	0.292
C2	0.643	-0.374	0.232
C3	1.801	0.087	-0.199
F4	-1.638	-0.234	-0.321
H5	2.691	-0.522	-0.196
H6	1.911	1.095	-0.572
H7	0.557	-1.389	0.592
H8	-0.918	0.613	1.321
H9	-0.492	1.396	-0.205

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4986	2.4894	1.3710	3.4757	2.7475	2.1917	1.0866	1.0848
C2	1.4986		1.3192	2.3513	2.0968	2.1004	1.0802	2.1445	2.1482
C3	2.4894	1.3192		3.4561	1.0779	1.0796	2.0869	3.1597	2.6406
F4	1.3710	2.3513	3.4561		4.3396	3.7977	2.6426	1.9828	1.9961
H5	3.4757	2.0968	1.0779	4.3396		1.8334	2.4346	4.0761	3.7159
H6	2.7475	2.1004	1.0796	3.7977	1.8334		3.0590	3.4379	2.4496
H7	2.1917	1.0802	2.0869	2.6426	2.4346	3.0590		2.5915	3.0811
H8	1.0866	2.1445	3.1597	1.9828	4.0761	3.4379	2.5915		1.7670
H9	1.0848	2.1482	2.6406	1.9961	3.7159	2.4496	3.0811	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.000	C1	C2	H7	115.449
C2	C1	F4	109.969	C2	C1	H8	111.102
C2	C1	H9	111.510	C2	C3	H5	121.708
C2	C3	H6	121.914	C3	C2	H7	120.539
F4	C1	H8	107.002	F4	C1	H9	108.179
H5	C3	H6	116.379

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

using model chemistry: CBS-Q

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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