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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	-215.129116
Energy at 298.15K
HF Energy	-214.737219
Nuclear repulsion energy	115.681569

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'	3295	3146	4.87	39.90	0.72	0.83
2	A'	3212	3067	5.96	124.30	0.14	0.24
3	A'	3195	3051	5.08	24.73	0.70	0.82
4	A'	3083	2944	32.76	114.22	0.12	0.21
5	A'	1705	1628	1.88	2.85	0.43	0.60
6	A'	1616	1543	0.62	20.70	0.67	0.80
7	A'	1519	1450	5.23	7.90	0.56	0.72
8	A'	1457	1392	9.87	10.40	0.59	0.74
9	A'	1368	1306	0.10	12.22	0.45	0.62
10	A'	1146	1094	12.54	2.92	0.71	0.83
11	A'	1041	994	30.70	4.90	0.71	0.83
12	A'	904	864	4.14	4.93	0.17	0.29
13	A'	613	585	2.38	1.48	0.75	0.86
14	A'	308	294	5.26	0.59	0.50	0.66
15	A"	3119	2978	39.61	79.00	0.75	0.86
16	A"	1289	1231	0.07	14.43	0.75	0.86
17	A"	1107	1057	6.05	0.49	0.75	0.86
18	A"	1051	1004	27.21	0.01	0.75	0.86
19	A"	983	939	40.89	0.11	0.75	0.86
20	A"	589	562	11.99	14.25	0.75	0.86
21	A"	189	180	3.81	5.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.986	0.000
C2	-0.970	0.176	0.000
C3	-0.542	1.443	0.000
F4	1.344	-0.494	0.000
H5	-1.224	2.285	0.000
H6	0.521	1.656	0.000
H7	-2.026	-0.082	0.000
H8	-0.147	-1.610	0.889
H9	-0.147	-1.610	-0.889

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5135	2.4885	1.4312	3.4922	2.6925	2.2185	1.0959	1.0959
C2	1.5135		1.3379	2.4093	2.1243	2.1011	1.0871	2.1581	2.1581
C3	2.4885	1.3379		2.7032	1.0838	1.0835	2.1289	3.2042	3.2042
F4	1.4312	2.4093	2.7032		3.7838	2.3020	3.3953	2.0634	2.0634
H5	3.4922	2.1243	1.0838	3.7838		1.8550	2.4996	4.1378	4.1378
H6	2.6925	2.1011	1.0835	2.3020	1.8550		3.0839	3.4499	3.4499
H7	2.2185	1.0871	2.1289	3.3953	2.4996	3.0839		2.5800	2.5800
H8	1.0959	2.1581	3.2042	2.0634	4.1378	3.4499	2.5800		1.7774
H9	1.0959	2.1581	3.2042	2.0634	4.1378	3.4499	2.5800	1.7774

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

using model chemistry: MP2=FULL/3-21G

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	121.432	C1	C2	H7	116.128
C2	C1	F4	109.773	C2	C1	H8	110.572
C2	C1	H9	110.572	C2	C3	H5	122.266
C2	C3	H6	120.022	C3	C2	H7	122.441
F4	C1	H8	108.749	F4	C1	H9	108.749
H5	C3	H6	117.711

	hartrees
Energy at 0K	-215.125286
Energy at 298.15K
HF Energy	-214.733773
Nuclear repulsion energy	112.550815

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	3265	3117	12.59	50.57	0.52	0.68
2	A	3210	3065	3.33	79.24	0.32	0.48
3	A	3174	3030	7.03	61.16	0.11	0.20
4	A	3128	2987	35.29	58.99	0.75	0.86
5	A	3085	2945	29.74	90.28	0.11	0.19
6	A	1699	1622	0.55	2.68	0.37	0.54
7	A	1613	1540	0.25	14.29	0.73	0.84
8	A	1537	1467	9.52	8.13	0.48	0.65
9	A	1457	1391	18.34	6.24	0.73	0.85
10	A	1367	1305	0.04	9.58	0.49	0.65
11	A	1298	1239	1.80	18.16	0.74	0.85
12	A	1204	1150	0.99	2.30	0.69	0.82
13	A	1074	1025	40.96	6.01	0.54	0.71
14	A	1060	1012	30.19	1.17	0.56	0.72
15	A	1039	992	7.39	1.07	0.75	0.86
16	A	977	933	46.29	0.10	0.53	0.69
17	A	938	895	8.58	3.58	0.14	0.24
18	A	635	607	9.51	10.01	0.73	0.84
19	A	456	435	1.94	4.53	0.48	0.65
20	A	303	289	6.15	3.55	0.75	0.86
21	A	95	91	1.81	6.72	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.590	0.489	0.233
C2	0.644	-0.382	0.197
C3	1.855	0.060	-0.170
F4	-1.716	-0.254	-0.257
H5	2.732	-0.578	-0.141
H6	2.011	1.078	-0.519
H7	0.499	-1.402	0.540
H8	-0.811	0.800	1.259
H9	-0.446	1.383	-0.383

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5106	2.5146	1.4349	3.5087	2.7710	2.2038	1.0954	1.0952
C2	1.5106		1.3399	2.4064	2.1237	2.1242	1.0866	2.1551	2.1538
C3	2.5146	1.3399		3.5855	1.0848	1.0876	2.1167	3.1144	2.6629
F4	1.4349	2.4064	3.5855		4.4607	3.9665	2.6192	2.0563	2.0752
H5	3.5087	2.1237	1.0848	4.4607		1.8455	2.4752	4.0513	3.7422
H6	2.7710	2.1242	1.0876	3.9665	1.8455		3.0921	3.3477	2.4800
H7	2.2038	1.0866	2.1167	2.6192	2.4752	3.0921		2.6616	3.0828
H8	1.0954	2.1551	3.1144	2.0563	4.0513	3.3477	2.6616		1.7807
H9	1.0952	2.1538	2.6629	2.0752	3.7422	2.4800	3.0828	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.696	C1	C2	H7	115.130
C2	C1	F4	109.544	C2	C1	H8	110.566
C2	C1	H9	110.480	C2	C3	H5	121.939
C2	C3	H6	121.750	C3	C2	H7	121.109
F4	C1	H8	107.961	F4	C1	H9	109.481
H5	C3	H6	116.310

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

using model chemistry: MP2=FULL/3-21G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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