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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	-216.667519
Energy at 298.15K
HF Energy	-215.976887
Nuclear repulsion energy	116.042494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3253	3138
2	A'	3165	3053
3	A'	3149	3038
4	A'	3039	2931
5	A'	1694	1634
6	A'	1522	1469
7	A'	1452	1400
8	A'	1434	1384
9	A'	1303	1257
10	A'	1147	1107
11	A'	1013	977
12	A'	916	884
13	A'	606	585
14	A'	273	264
15	A"	3082	2973
16	A"	1280	1235
17	A"	1046	1010
18	A"	999	964
19	A"	905	873
20	A"	545	526
21	A"	166	161

Atom	x (Å)	y (Å)	z (Å)
C1	-0.952	-0.205	0.000
C2	0.000	0.960	0.000
C3	1.337	0.837	0.000
F4	-0.271	-1.413	0.000
H5	1.981	1.713	0.000
H6	1.808	-0.142	0.000
H7	-0.472	1.945	0.000
H8	-1.593	-0.177	0.892
H9	-1.593	-0.177	-0.892

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5051	2.5148	1.3859	3.5046	2.7610	2.2031	1.0990	1.0990
C2	1.5051		1.3424	2.3886	2.1191	2.1181	1.0918	2.1508	2.1508
C3	2.5148	1.3424		2.7653	1.0874	1.0869	2.1212	3.2258	3.2258
F4	1.3859	2.3886	2.7653		3.8526	2.4370	3.3635	2.0176	2.0176
H5	3.5046	2.1191	1.0874	3.8526		1.8632	2.4641	4.1399	4.1399
H6	2.7610	2.1181	1.0869	2.4370	1.8632		3.0914	3.5164	3.5164
H7	2.2031	1.0918	2.1212	3.3635	2.4641	3.0914		2.5597	2.5597
H8	1.0990	2.1508	3.2258	2.0176	4.1399	3.5164	2.5597		1.7846
H9	1.0990	2.1508	3.2258	2.0176	4.1399	3.5164	2.5597	1.7846

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

using model chemistry: CCSD(T)/6-311G**

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	123.953	C1	C2	H7	115.140
C2	C1	F4	111.356	C2	C1	H8	110.394
C2	C1	H9	110.394	C2	C3	H5	121.055
C2	C3	H6	120.995	C3	C2	H7	120.907
F4	C1	H8	108.015	F4	C1	H9	108.015
H5	C3	H6	117.950

	hartrees
Energy at 0K	-216.666614
Energy at 298.15K
HF Energy	-215.976068
Nuclear repulsion energy	113.695017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3233	3119
2	A	3167	3055
3	A	3140	3029
4	A	3103	2994
5	A	3049	2941
6	A	1691	1632
7	A	1519	1465
8	A	1471	1419
9	A	1413	1363
10	A	1303	1257
11	A	1285	1240
12	A	1186	1144
13	A	1077	1039
14	A	1002	967
15	A	986	951
16	A	927	894
17	A	914	882
18	A	640	617
19	A	431	416
20	A	330	318
21	A	109	105

Atom	x (Å)	y (Å)	z (Å)
C1	-0.613	0.433	0.316
C2	0.644	-0.388	0.243
C3	1.813	0.095	-0.212
F4	-1.650	-0.225	-0.342
H5	2.714	-0.514	-0.225
H6	1.898	1.116	-0.582
H7	0.565	-1.414	0.604
H8	-0.928	0.577	1.358
H9	-0.467	1.412	-0.159

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5026	2.5050	1.3934	3.5011	2.7521	2.2096	1.0981	1.0972
C2	1.5026		1.3438	2.3725	2.1265	2.1247	1.0907	2.1547	2.1526
C3	2.5050	1.3438		3.4794	1.0878	1.0899	2.1206	3.1947	2.6336
F4	1.3934	2.3725	3.4794		4.3750	3.7998	2.6859	2.0136	2.0274
H5	3.5011	2.1265	1.0878	4.3750		1.8578	2.4730	4.1182	3.7195
H6	2.7521	2.1247	1.0899	3.7998	1.8578		3.0956	3.4693	2.4206
H7	2.2096	1.0907	2.1206	2.6859	2.4730	3.0956		2.6002	3.1036
H8	1.0981	2.1547	3.1947	2.0136	4.1182	3.4693	2.6002		1.7912
H9	1.0972	2.1526	2.6336	2.0274	3.7195	2.4206	3.1036	1.7912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.209	C1	C2	H7	115.961
C2	C1	F4	109.964	C2	C1	H8	110.934
C2	C1	H9	110.825	C2	C3	H5	121.625
C2	C3	H6	121.276	C3	C2	H7	120.820
F4	C1	H8	107.252	F4	C1	H9	108.402
H5	C3	H6	117.099

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

using model chemistry: CCSD(T)/6-311G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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