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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	-216.820535
Energy at 298.15K
HF Energy	-216.018967
Nuclear repulsion energy	116.890800

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'	3302	3132	1.94	45.72	0.70	0.82
2	A'	3206	3041	4.36	173.28	0.12	0.21
3	A'	3194	3029	4.64	22.27	0.67	0.80
4	A'	3080	2921	29.32	162.70	0.09	0.16
5	A'	1710	1622	3.64	13.13	0.04	0.08
6	A'	1518	1440	3.32	10.49	0.54	0.70
7	A'	1457	1382	8.28	6.29	0.53	0.69
8	A'	1430	1356	9.11	2.77	0.67	0.80
9	A'	1316	1248	0.18	14.10	0.24	0.38
10	A'	1149	1090	56.18	1.78	0.72	0.84
11	A'	1017	964	30.96	4.04	0.72	0.84
12	A'	928	880	1.89	5.11	0.06	0.12
13	A'	611	579	6.39	1.33	0.73	0.85
14	A'	270	256	2.43	0.97	0.47	0.64
15	A"	3131	2969	16.77	72.78	0.75	0.86
16	A"	1285	1219	0.02	3.86	0.75	0.86
17	A"	1055	1001	10.17	0.39	0.75	0.86
18	A"	1028	975	13.56	0.12	0.75	0.86
19	A"	954	904	38.36	1.28	0.75	0.86
20	A"	562	533	10.47	2.61	0.75	0.86
21	A"	175	166	2.89	1.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.943	-0.201	0.000
C2	0.000	0.952	0.000
C3	1.324	0.835	0.000
F4	-0.268	-1.407	0.000
H5	1.954	1.710	0.000
H6	1.794	-0.136	0.000
H7	-0.466	1.929	0.000
H8	-1.581	-0.177	0.883
H9	-1.581	-0.177	-0.883

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4890	2.4924	1.3822	3.4707	2.7373	2.1826	1.0901	1.0901
C2	1.4890		1.3293	2.3738	2.0965	2.0976	1.0830	2.1338	2.1338
C3	2.4924	1.3293		2.7497	1.0784	1.0785	2.0982	3.2006	3.2006
F4	1.3822	2.3738	2.7497		3.8281	2.4220	3.3420	2.0047	2.0047
H5	3.4707	2.0965	1.0784	3.8281		1.8528	2.4306	4.1036	4.1036
H6	2.7373	2.0976	1.0785	2.4220	1.8528		3.0613	3.4887	3.4887
H7	2.1826	1.0830	2.0982	3.3420	2.4306	3.0613		2.5411	2.5411
H8	1.0901	2.1338	3.2006	2.0047	4.1036	3.4887	2.5411		1.7667
H9	1.0901	2.1338	3.2006	2.0047	4.1036	3.4887	2.5411	1.7667

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

using model chemistry: MP2/cc-pVQZ

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	124.253	C1	C2	H7	115.214
C2	C1	F4	111.483	C2	C1	H8	110.702
C2	C1	H9	110.702	C2	C3	H5	120.739
C2	C3	H6	120.844	C3	C2	H7	120.533
F4	C1	H8	107.781	F4	C1	H9	107.781
H5	C3	H6	118.418

	hartrees
Energy at 0K	-216.820355
Energy at 298.15K
HF Energy	-216.018715
Nuclear repulsion energy	114.575430

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	3285	3115	6.01	53.45	0.59	0.74
2	A	3211	3045	4.01	103.65	0.21	0.35
3	A	3183	3019	4.94	82.41	0.10	0.18
4	A	3154	2992	16.16	60.25	0.75	0.86
5	A	3092	2932	27.95	123.09	0.06	0.12
6	A	1706	1618	0.33	13.74	0.06	0.12
7	A	1525	1446	3.13	3.60	0.70	0.82
8	A	1472	1396	18.71	7.44	0.62	0.77
9	A	1404	1332	10.26	2.88	0.27	0.43
10	A	1318	1250	0.11	10.65	0.31	0.47
11	A	1285	1219	4.42	6.93	0.68	0.81
12	A	1196	1134	3.58	1.28	0.58	0.74
13	A	1064	1009	108.28	4.97	0.54	0.70
14	A	1032	979	34.89	1.14	0.67	0.80
15	A	1002	950	4.98	2.09	0.07	0.13
16	A	967	918	39.65	1.14	0.67	0.80
17	A	937	889	1.77	2.46	0.16	0.28
18	A	665	631	6.93	1.85	0.40	0.57
19	A	436	413	1.99	2.94	0.38	0.55
20	A	337	319	7.30	1.71	0.75	0.86
21	A	116	110	1.07	3.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.417	0.339
C2	0.643	-0.388	0.252
C3	1.785	0.102	-0.224
F4	-1.629	-0.214	-0.362
H5	2.685	-0.492	-0.250
H6	1.843	1.116	-0.593
H7	0.590	-1.406	0.613
H8	-0.941	0.517	1.369
H9	-0.460	1.406	-0.091

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4861	2.4744	1.3928	3.4629	2.7104	2.1961	1.0889	1.0882
C2	1.4861		1.3308	2.3598	2.1060	2.1016	1.0821	2.1394	2.1332
C3	2.4744	1.3308		3.4316	1.0789	1.0809	2.0986	3.1851	2.5997
F4	1.3928	2.3598	3.4316		4.3248	3.7255	2.7010	2.0011	2.0158
H5	3.4629	2.1060	1.0789	4.3248		1.8476	2.4438	4.0983	3.6772
H6	2.7104	2.1016	1.0809	3.7255	1.8476		3.0641	3.4591	2.3752
H7	2.1961	1.0821	2.0986	2.7010	2.4438	3.0641		2.5724	3.0832
H8	1.0889	2.1394	3.1851	2.0011	4.0983	3.4591	2.5724		1.7760
H9	1.0882	2.1332	2.5997	2.0158	3.6772	2.3752	3.0832	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.814	C1	C2	H7	116.673
C2	C1	F4	110.063	C2	C1	H8	111.438
C2	C1	H9	110.979	C2	C3	H5	121.491
C2	C3	H6	120.897	C3	C2	H7	120.506
F4	C1	H8	106.840	F4	C1	H9	108.053
H5	C3	H6	117.611

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

using model chemistry: MP2/cc-pVQZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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