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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	-216.526638
Energy at 298.15K
HF Energy	-215.933413
Nuclear repulsion energy	115.970559

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'	3318	3161	3.33	52.57	0.73	0.84
2	A'	3216	3064	5.56	164.37	0.14	0.24
3	A'	3201	3049	5.79	24.42	0.72	0.84
4	A'	3077	2931	40.61	158.93	0.10	0.19
5	A'	1718	1637	2.22	6.07	0.10	0.18
6	A'	1503	1432	1.88	15.69	0.61	0.76
7	A'	1451	1382	12.84	8.42	0.61	0.76
8	A'	1425	1358	11.36	4.17	0.70	0.83
9	A'	1306	1244	0.14	12.97	0.36	0.53
10	A'	1156	1101	52.17	2.41	0.74	0.85
11	A'	1016	968	27.15	4.71	0.73	0.84
12	A'	933	889	2.50	4.10	0.14	0.25
13	A'	609	581	5.13	1.35	0.75	0.85
14	A'	277	263	2.64	0.87	0.50	0.67
15	A"	3131	2982	35.77	94.34	0.75	0.86
16	A"	1275	1214	0.15	8.18	0.75	0.86
17	A"	1049	999	12.60	0.48	0.75	0.86
18	A"	1023	975	13.59	0.02	0.75	0.86
19	A"	939	895	31.44	0.42	0.75	0.86
20	A"	558	531	8.48	9.44	0.75	0.86
21	A"	178	169	2.74	4.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.951	-0.201	0.000
C2	0.000	0.961	0.000
C3	1.339	0.828	0.000
F4	-0.272	-1.411	0.000
H5	1.991	1.706	0.000
H6	1.800	-0.162	0.000
H7	-0.465	1.955	0.000
H8	-1.601	-0.167	0.893
H9	-1.601	-0.167	-0.893

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5012	2.5099	1.3867	3.5056	2.7513	2.2100	1.1055	1.1055
C2	1.5012		1.3451	2.3870	2.1258	2.1220	1.0978	2.1525	2.1525
C3	2.5099	1.3451		2.7583	1.0935	1.0930	2.1269	3.2294	3.2294
F4	1.3867	2.3870	2.7583		3.8517	2.4197	3.3712	2.0269	2.0269
H5	3.5056	2.1258	1.0935	3.8517		1.8778	2.4690	4.1482	4.1482
H6	2.7513	2.1220	1.0930	2.4197	1.8778		3.1012	3.5166	3.5166
H7	2.2100	1.0978	2.1269	3.3712	2.4690	3.1012		2.5674	2.5674
H8	1.1055	2.1525	3.2294	2.0269	4.1482	3.5166	2.5674		1.7869
H9	1.1055	2.1525	3.2294	2.0269	4.1482	3.5166	2.5674	1.7869

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

using model chemistry: MP2/cc-pVDZ

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	123.640	C1	C2	H7	115.625
C2	C1	F4	111.433	C2	C1	H8	110.413
C2	C1	H9	110.413	C2	C3	H5	120.978
C2	C3	H6	120.649	C3	C2	H7	120.736
F4	C1	H8	108.316	F4	C1	H9	108.316
H5	C3	H6	118.373

	hartrees
Energy at 0K	-216.525180
Energy at 298.15K
HF Energy	-215.932168
Nuclear repulsion energy	113.531387

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	3299	3142	8.45	59.84	0.63	0.78
2	A	3217	3064	5.36	116.78	0.23	0.37
3	A	3191	3039	6.27	69.21	0.13	0.22
4	A	3150	3001	31.34	71.65	0.75	0.86
5	A	3086	2939	38.78	119.23	0.09	0.16
6	A	1714	1633	0.42	5.74	0.10	0.18
7	A	1507	1435	1.14	7.64	0.71	0.83
8	A	1465	1395	22.67	8.81	0.67	0.80
9	A	1401	1334	16.44	3.57	0.52	0.68
10	A	1305	1243	0.13	10.41	0.46	0.63
11	A	1276	1216	3.66	11.15	0.73	0.85
12	A	1189	1133	3.59	1.81	0.66	0.80
13	A	1088	1036	101.41	4.96	0.60	0.75
14	A	1024	976	30.78	0.61	0.72	0.84
15	A	996	949	8.48	1.71	0.16	0.28
16	A	948	903	29.11	0.42	0.59	0.74
17	A	931	887	1.80	2.33	0.19	0.32
18	A	654	623	6.67	5.25	0.65	0.79
19	A	434	413	2.11	4.00	0.52	0.68
20	A	328	312	6.03	3.89	0.75	0.86
21	A	114	109	1.05	5.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.612	0.427	0.321
C2	0.643	-0.389	0.243
C3	1.813	0.097	-0.214
F4	-1.651	-0.220	-0.347
H5	2.719	-0.515	-0.227
H6	1.893	1.126	-0.583
H7	0.575	-1.423	0.601
H8	-0.928	0.562	1.371
H9	-0.462	1.420	-0.136

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4990	2.5052	1.3941	3.5052	2.7537	2.2159	1.1046	1.1037
C2	1.4990		1.3466	2.3748	2.1324	2.1305	1.0972	2.1546	2.1532
C3	2.5052	1.3466		3.4809	1.0940	1.0959	2.1239	3.1997	2.6325
F4	1.3941	2.3748	3.4809		4.3817	3.7986	2.7018	2.0214	2.0372
H5	3.5052	2.1324	1.0940	4.3817		1.8717	2.4720	4.1247	3.7246
H6	2.7537	2.1305	1.0959	3.7986	1.8717		3.1050	3.4771	2.4149
H7	2.2159	1.0972	2.1239	2.7018	2.4720	3.1050		2.6060	3.1151
H8	1.1046	2.1546	3.1997	2.0214	4.1247	3.4771	2.6060		1.7952
H9	1.1037	2.1532	2.6325	2.0372	3.7246	2.4149	3.1151	1.7952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.290	C1	C2	H7	116.341
C2	C1	F4	110.293	C2	C1	H8	110.790
C2	C1	H9	110.729	C2	C3	H5	121.445
C2	C3	H6	121.102	C3	C2	H7	120.360
F4	C1	H8	107.433	F4	C1	H9	108.742
H5	C3	H6	117.452

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

using model chemistry: MP2/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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