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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	-43.464582
Energy at 298.15K
HF Energy	-43.127292
Nuclear repulsion energy	63.026802

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'	3276	3166	24.25	43.90	0.68	0.81
2	A'	3175	3068	18.98	164.67	0.21	0.35
3	A'	3149	3043	23.45	19.85	0.75	0.86
4	A'	3082	2978	52.50	155.73	0.11	0.20
5	A'	1667	1610	1.58	4.67	0.11	0.21
6	A'	1532	1480	0.59	15.92	0.72	0.84
7	A'	1467	1417	4.79	6.86	0.60	0.75
8	A'	1406	1359	11.61	7.55	0.66	0.80
9	A'	1320	1276	0.10	10.66	0.35	0.51
10	A'	1096	1059	12.99	2.71	0.70	0.82
11	A'	958	926	37.08	6.03	0.74	0.85
12	A'	880	851	21.51	11.07	0.15	0.26
13	A'	576	557	6.66	4.44	0.71	0.83
14	A'	261	252	4.91	1.59	0.63	0.77
15	A"	3164	3057	48.41	70.06	0.75	0.86
16	A"	1199	1159	0.70	16.24	0.75	0.86
17	A"	1057	1022	18.72	0.37	0.75	0.86
18	A"	1003	969	38.29	0.44	0.75	0.86
19	A"	895	865	53.08	5.51	0.75	0.86
20	A"	563	544	17.74	4.88	0.75	0.86
21	A"	131	127	5.66	3.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.997	-0.173	0.000
C2	0.000	0.997	0.000
C3	1.379	0.842	0.000
F4	-0.273	-1.467	0.000
H5	2.036	1.727	0.000
H6	1.844	-0.152	0.000
H7	-0.454	2.003	0.000
H8	-1.629	-0.186	0.910
H9	-1.629	-0.186	-0.910

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5367	2.5834	1.4830	3.5780	2.8408	2.2427	1.1079	1.1079
C2	1.5367		1.3876	2.4792	2.1624	2.1724	1.1041	2.2090	2.2090
C3	2.5834	1.3876		2.8395	1.1016	1.0973	2.1697	3.3063	3.3063
F4	1.4830	2.4792	2.8395		3.9410	2.4926	3.4753	2.0755	2.0755
H5	3.5780	2.1624	1.1016	3.9410		1.8883	2.5047	4.2324	4.2324
H6	2.8408	2.1724	1.0973	2.4926	1.8883		3.1503	3.5902	3.5902
H7	2.2427	1.1041	2.1697	3.4753	2.5047	3.1503		2.6459	2.6459
H8	1.1079	2.2090	3.3063	2.0755	4.2324	3.5902	2.6459		1.8194
H9	1.1079	2.2090	3.3063	2.0755	4.2324	3.5902	2.6459	1.8194

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

using model chemistry: MP2/CEP-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	124.039	C1	C2	H7	115.287
C2	C1	F4	110.361	C2	C1	H8	112.280
C2	C1	H9	112.280	C2	C3	H5	120.182
C2	C3	H6	121.472	C3	C2	H7	120.674
F4	C1	H8	105.552	F4	C1	H9	105.552
H5	C3	H6	118.346

	hartrees
Energy at 0K	-43.465851
Energy at 298.15K
HF Energy	-43.127821
Nuclear repulsion energy	61.763389

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	3256	3146	41.54	57.48	0.52	0.69
2	A	3191	3084	33.22	48.37	0.16	0.27
3	A	3180	3073	20.67	115.38	0.63	0.77
4	A	3146	3040	16.63	61.22	0.20	0.33
5	A	3093	2989	53.60	111.36	0.08	0.14
6	A	1662	1606	0.66	7.70	0.11	0.20
7	A	1537	1485	4.50	7.86	0.75	0.86
8	A	1477	1428	11.98	11.73	0.56	0.72
9	A	1387	1341	14.43	5.38	0.75	0.86
10	A	1324	1280	0.01	9.41	0.36	0.53
11	A	1243	1201	4.40	16.06	0.75	0.86
12	A	1174	1134	0.78	5.84	0.60	0.75
13	A	1028	993	52.39	2.28	0.60	0.75
14	A	985	952	8.93	1.58	0.38	0.55
15	A	954	922	43.92	6.15	0.57	0.72
16	A	910	879	78.74	3.57	0.68	0.81
17	A	893	862	36.92	17.28	0.29	0.45
18	A	650	628	7.74	2.74	0.32	0.48
19	A	418	404	2.22	4.85	0.52	0.68
20	A	326	315	11.25	3.02	0.72	0.83
21	A	106	102	2.17	5.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.461	0.361
C2	0.666	-0.387	0.297
C3	1.850	0.091	-0.251
F4	-1.697	-0.242	-0.384
H5	2.758	-0.532	-0.270
H6	1.920	1.100	-0.686
H7	0.607	-1.404	0.714
H8	-0.997	0.578	1.389
H9	-0.484	1.442	-0.135

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5289	2.5567	1.4965	3.5625	2.8072	2.2523	1.1069	1.1058
C2	1.5289		1.3893	2.4631	2.1722	2.1795	1.1012	2.2111	2.2028
C3	2.5567	1.3893		3.5645	1.1015	1.1012	2.1704	3.3213	2.6988
F4	1.4965	2.4631	3.5645		4.4656	3.8695	2.8046	2.0748	2.0902
H5	3.5625	2.1722	1.1015	4.4656		1.8813	2.5205	4.2523	3.7977
H6	2.8072	2.1795	1.1012	3.8695	1.8813		3.1552	3.6176	2.4897
H7	2.2523	1.1012	2.1704	2.8046	2.5205	3.1552		2.6382	3.1642
H8	1.1069	2.2111	3.3213	2.0748	4.2523	3.6176	2.6382		1.8250
H9	1.1058	2.2028	2.6988	2.0902	3.7977	2.4897	3.1642	1.8250

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.281	C1	C2	H7	116.888
C2	C1	F4	109.003	C2	C1	H8	113.067
C2	C1	H9	112.463	C2	C3	H5	120.975
C2	C3	H6	121.698	C3	C2	H7	120.830
F4	C1	H8	104.694	F4	C1	H9	105.900
H5	C3	H6	117.327

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

using model chemistry: MP2/CEP-31G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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