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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	-216.562822
Energy at 298.15K
HF Energy	-215.924732
Nuclear repulsion energy	116.198929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3320	3149
2	A'	3227	3060
3	A'	3209	3044
4	A'	3080	2921
5	A'	1730	1641
6	A'	1561	1481
7	A'	1482	1405
8	A'	1455	1380
9	A'	1331	1262
10	A'	1156	1096
11	A'	1029	976
12	A'	930	882
13	A'	607	576
14	A'	279	265
15	A"	3125	2964
16	A"	1279	1213
17	A"	1071	1016
18	A"	1015	962
19	A"	923	876
20	A"	555	527
21	A"	164	156

Atom	x (Å)	y (Å)	z (Å)
C1	-0.955	-0.196	0.000
C2	0.000	0.963	0.000
C3	1.333	0.824	0.000
F4	-0.266	-1.408	0.000
H5	1.988	1.685	0.000
H6	1.790	-0.157	0.000
H7	-0.462	1.946	0.000
H8	-1.597	-0.171	0.886
H9	-1.597	-0.171	-0.886

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5014	2.5051	1.3947	3.4928	2.7449	2.1979	1.0951	1.0951
C2	1.5014		1.3406	2.3860	2.1152	2.1110	1.0866	2.1498	2.1498
C3	2.5051	1.3406		2.7458	1.0821	1.0815	2.1175	3.2193	3.2193
F4	1.3947	2.3860	2.7458		3.8277	2.4066	3.3603	2.0227	2.0227
H5	3.4928	2.1152	1.0821	3.8277		1.8528	2.4640	4.1334	4.1334
H6	2.7449	2.1110	1.0815	2.4066	1.8528		3.0812	3.5013	3.5013
H7	2.1979	1.0866	2.1175	3.3603	2.4640	3.0812		2.5602	2.5602
H8	1.0951	2.1498	3.2193	2.0227	4.1334	3.5013	2.5602		1.7728
H9	1.0951	2.1498	3.2193	2.0227	4.1334	3.5013	2.5602	1.7728

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

using model chemistry: CCSD(T)/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	123.543	C1	C2	H7	115.328
C2	C1	F4	110.894	C2	C1	H8	110.813
C2	C1	H9	110.813	C2	C3	H5	121.268
C2	C3	H6	120.915	C3	C2	H7	121.129
F4	C1	H8	108.062	F4	C1	H9	108.062
H5	C3	H6	117.817

	hartrees
Energy at 0K	-216.561672
Energy at 298.15K
HF Energy	-215.923886
Nuclear repulsion energy	113.743584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3298	3128
2	A	3226	3060
3	A	3202	3037
4	A	3146	2984
5	A	3089	2930
6	A	1728	1639
7	A	1562	1481
8	A	1502	1424
9	A	1427	1354
10	A	1330	1262
11	A	1286	1220
12	A	1206	1143
13	A	1085	1029
14	A	1021	969
15	A	1003	951
16	A	945	897
17	A	932	884
18	A	645	611
19	A	437	414
20	A	328	311
21	A	109	103

Atom	x (Å)	y (Å)	z (Å)
C1	-0.606	0.445	0.304
C2	0.641	-0.382	0.245
C3	1.813	0.086	-0.210
F4	-1.654	-0.233	-0.333
H5	2.708	-0.523	-0.212
H6	1.908	1.097	-0.593
H7	0.556	-1.398	0.618
H8	-0.915	0.625	1.339
H9	-0.463	1.408	-0.194

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4981	2.4995	1.4011	3.4913	2.7483	2.2017	1.0944	1.0933
C2	1.4981		1.3419	2.3713	2.1216	2.1203	1.0857	2.1524	2.1484
C3	2.4995	1.3419		3.4838	1.0824	1.0846	2.1145	3.1834	2.6319
F4	1.4011	2.3713	3.4838		4.3731	3.8113	2.6730	2.0187	2.0323
H5	3.4913	2.1216	1.0824	4.3731		1.8456	2.4675	4.1051	3.7123
H6	2.7483	2.1203	1.0846	3.8113	1.8456		3.0856	3.4534	2.4247
H7	2.2017	1.0857	2.1145	2.6730	2.4675	3.0856		2.6031	3.0936
H8	1.0944	2.1524	3.1834	2.0187	4.1051	3.4534	2.6031		1.7793
H9	1.0933	2.1484	2.6319	2.0323	3.7123	2.4247	3.0936	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.218	C1	C2	H7	115.965
C2	C1	F4	109.705	C2	C1	H8	111.297
C2	C1	H9	111.038	C2	C3	H5	121.755
C2	C3	H6	121.450	C3	C2	H7	120.802
F4	C1	H8	107.352	F4	C1	H9	108.494
H5	C3	H6	116.795

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

using model chemistry: CCSD(T)/6-31G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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