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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	-216.241973
Energy at 298.15K
HF Energy	-215.846547
Nuclear repulsion energy	114.317386

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'	3290	3126	8.98	45.00	0.73	0.85
2	A'	3197	3037	7.38	134.18	0.12	0.21
3	A'	3173	3015	11.34	36.88	0.56	0.71
4	A'	3083	2929	32.51	132.27	0.12	0.21
5	A'	1710	1625	1.45	2.53	0.30	0.46
6	A'	1584	1505	0.32	20.86	0.65	0.79
7	A'	1507	1432	3.72	7.52	0.52	0.68
8	A'	1439	1368	10.50	9.19	0.62	0.77
9	A'	1361	1293	0.06	13.31	0.45	0.62
10	A'	1132	1075	8.53	2.87	0.74	0.85
11	A'	999	949	37.70	5.50	0.75	0.86
12	A'	916	870	8.75	6.33	0.15	0.25
13	A'	600	570	5.35	1.96	0.75	0.86
14	A'	278	264	5.21	0.83	0.55	0.71
15	A"	3137	2981	34.97	81.04	0.75	0.86
16	A"	1241	1179	0.14	13.65	0.75	0.86
17	A"	1089	1035	10.44	0.76	0.75	0.86
18	A"	1033	981	23.69	0.01	0.75	0.86
19	A"	957	909	42.38	0.11	0.75	0.86
20	A"	575	546	9.74	13.81	0.75	0.86
21	A"	148	141	4.67	5.99	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.974	-0.175	0.000
C2	0.000	0.978	0.000
C3	1.342	0.837	0.000
F4	-0.259	-1.447	0.000
H5	2.002	1.702	0.000
H6	1.806	-0.146	0.000
H7	-0.462	1.968	0.000
H8	-1.611	-0.172	0.894
H9	-1.611	-0.172	-0.894

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5094	2.5275	1.4592	3.5184	2.7808	2.2038	1.0976	1.0976
C2	1.5094		1.3490	2.4385	2.1286	2.1273	1.0927	2.1718	2.1718
C3	2.5275	1.3490		2.7890	1.0879	1.0872	2.1287	3.2457	3.2457
F4	1.4592	2.4385	2.7890		3.8763	2.4410	3.4211	2.0620	2.0620
H5	3.5184	2.1286	1.0879	3.8763		1.8581	2.4776	4.1666	4.1666
H6	2.7808	2.1273	1.0872	2.4410	1.8581		3.1005	3.5322	3.5322
H7	2.2038	1.0927	2.1287	3.4211	2.4776	3.1005		2.5887	2.5887
H8	1.0976	2.1718	3.2457	2.0620	4.1666	3.5322	2.5887		1.7886
H9	1.0976	2.1718	3.2457	2.0620	4.1666	3.5322	2.5887	1.7886

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

using model chemistry: MP2=FULL/6-31G

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	124.213	C1	C2	H7	114.810
C2	C1	F4	110.443	C2	C1	H8	111.853
C2	C1	H9	111.853	C2	C3	H5	121.356
C2	C3	H6	121.294	C3	C2	H7	120.977
F4	C1	H8	106.650	F4	C1	H9	106.650
H5	C3	H6	117.350

	hartrees
Energy at 0K	-216.241374
Energy at 298.15K
HF Energy	-215.845728
Nuclear repulsion energy	111.893155

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	3269	3105	18.59	56.42	0.55	0.71
2	A	3202	3042	7.35	91.04	0.25	0.40
3	A	3170	3012	11.72	65.66	0.13	0.23
4	A	3150	2993	28.09	66.27	0.74	0.85
5	A	3088	2934	31.13	101.11	0.09	0.17
6	A	1701	1616	0.37	3.47	0.25	0.40
7	A	1582	1503	0.96	11.51	0.71	0.83
8	A	1519	1443	9.13	10.59	0.52	0.68
9	A	1423	1352	16.77	6.72	0.74	0.85
10	A	1360	1292	0.09	11.19	0.48	0.65
11	A	1266	1203	2.88	15.47	0.74	0.85
12	A	1200	1141	1.00	5.00	0.70	0.82
13	A	1046	993	27.42	0.63	0.53	0.69
14	A	1016	966	2.97	0.86	0.35	0.52
15	A	1004	954	60.57	6.79	0.59	0.74
16	A	964	916	49.03	0.20	0.18	0.31
17	A	942	895	15.35	7.30	0.22	0.36
18	A	654	622	6.92	8.18	0.68	0.81
19	A	439	417	2.06	4.16	0.48	0.65
20	A	321	305	9.09	5.55	0.75	0.86
21	A	101	96	1.85	6.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.590	0.476	0.303
C2	0.653	-0.369	0.265
C3	1.835	0.068	-0.222
F4	-1.693	-0.254	-0.331
H5	2.727	-0.555	-0.208
H6	1.947	1.065	-0.650
H7	0.558	-1.374	0.679
H8	-0.919	0.692	1.327
H9	-0.460	1.414	-0.250

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5032	2.5147	1.4673	3.5111	2.7734	2.2089	1.0967	1.0968
C2	1.5032		1.3516	2.4234	2.1359	2.1378	1.0908	2.1736	2.1641
C3	2.5147	1.3516		3.5450	1.0881	1.0910	2.1268	3.2211	2.6611
F4	1.4673	2.4234	3.5450		4.4326	3.8851	2.7096	2.0599	2.0761
H5	3.5111	2.1359	1.0881	4.4326		1.8519	2.4829	4.1483	3.7467
H6	2.7734	2.1378	1.0910	3.8851	1.8519		3.1058	3.5018	2.4649
H7	2.2089	1.0908	2.1268	2.7096	2.4829	3.1058		2.6207	3.1098
H8	1.0967	2.1736	3.2211	2.0599	4.1483	3.5018	2.6207		1.7938
H9	1.0968	2.1641	2.6611	2.0761	3.7467	2.4649	3.1098	1.7938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.408	C1	C2	H7	115.853
C2	C1	F4	109.333	C2	C1	H8	112.507
C2	C1	H9	111.729	C2	C3	H5	121.836
C2	C3	H6	121.777	C3	C2	H7	120.727
F4	C1	H8	106.005	F4	C1	H9	107.244
H5	C3	H6	116.387

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

using model chemistry: MP2=FULL/6-31G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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