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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS cis	¹A^'
1	2	yes	C1 gauche	¹A

	hartrees
Energy at 0K	-216.761440
Energy at 298.15K
HF Energy	-216.000789
Nuclear repulsion energy	116.166363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3267	3123
2	A'	3179	3039
3	A'	3164	3024
4	A'	3052	2918
5	A'	1701	1626
6	A'	1526	1459
7	A'	1465	1400
8	A'	1444	1381
9	A'	1319	1261
10	A'	1141	1091
11	A'	1015	970
12	A'	912	872
13	A'	609	583
14	A'	270	259
15	A"	3096	2960
16	A"	1276	1220
17	A"	1054	1008
18	A"	989	945
19	A"	851	813
20	A"	536	512
21	A"	149	142

Atom	x (Å)	y (Å)	z (Å)
C1	-0.948	-0.205	0.000
C2	0.000	0.957	0.000
C3	1.331	0.847	0.000
F4	-0.269	-1.419	0.000
H5	1.962	1.727	0.000
H6	1.815	-0.121	0.000
H7	-0.479	1.934	0.000
H8	-1.586	-0.183	0.889
H9	-1.586	-0.183	-0.889

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5002	2.5103	1.3901	3.4930	2.7645	2.1898	1.0945	1.0945
C2	1.5002		1.3357	2.3912	2.1074	2.1115	1.0874	2.1463	2.1463
C3	2.5103	1.3357		2.7739	1.0828	1.0825	2.1112	3.2189	3.2189
F4	1.3901	2.3912	2.7739		3.8566	2.4553	3.3588	2.0124	2.0124
H5	3.4930	2.1074	1.0828	3.8566		1.8542	2.4494	4.1263	4.1263
H6	2.7645	2.1115	1.0825	2.4553	1.8542		3.0799	3.5160	3.5160
H7	2.1898	1.0874	2.1112	3.3588	2.4494	3.0799		2.5490	2.5490
H8	1.0945	2.1463	3.2189	2.0124	4.1263	3.5160	2.5490		1.7783
H9	1.0945	2.1463	3.2189	2.0124	4.1263	3.5160	2.5490	1.7783

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

using model chemistry: CCSD(T)=FULL/TZVP

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	124.451	C1	C2	H7	114.679
C2	C1	F4	111.589	C2	C1	H8	110.651
C2	C1	H9	110.651	C2	C3	H5	120.882
C2	C3	H6	121.307	C3	C2	H7	120.871
F4	C1	H8	107.584	F4	C1	H9	107.584
H5	C3	H6	117.812

	hartrees
Energy at 0K	-216.761644
Energy at 298.15K
HF Energy	-216.000631
Nuclear repulsion energy	113.979824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3250	3107
2	A	3183	3043
3	A	3157	3018
4	A	3119	2982
5	A	3063	2928
6	A	1699	1624
7	A	1526	1458
8	A	1483	1417
9	A	1423	1360
10	A	1320	1262
11	A	1289	1232
12	A	1195	1143
13	A	1054	1007
14	A	995	951
15	A	984	941
16	A	935	894
17	A	875	837
18	A	641	613
19	A	430	411
20	A	337	322
21	A	113	108

Atom	x (Å)	y (Å)	z (Å)
C1	-0.609	0.418	0.342
C2	0.648	-0.389	0.256
C3	1.795	0.102	-0.224
F4	-1.637	-0.215	-0.366
H5	2.699	-0.493	-0.257
H6	1.860	1.118	-0.600
H7	0.587	-1.410	0.620
H8	-0.949	0.517	1.377
H9	-0.467	1.412	-0.090

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4964	2.4901	1.3992	3.4833	2.7345	2.2030	1.0936	1.0928
C2	1.4964		1.3370	2.3736	2.1167	2.1154	1.0861	2.1514	2.1460
C3	2.4901	1.3370		3.4488	1.0830	1.0852	2.1116	3.2040	2.6170
F4	1.3992	2.3736	3.4488		4.3455	3.7499	2.7103	2.0113	2.0228
H5	3.4833	2.1167	1.0830	4.3455		1.8486	2.4634	4.1229	3.6986
H6	2.7345	2.1154	1.0852	3.7499	1.8486		3.0828	3.4877	2.4007
H7	2.2030	1.0861	2.1116	2.7103	2.4634	3.0828		2.5786	3.0954
H8	1.0936	2.1514	3.2040	2.0113	4.1229	3.4877	2.5786		1.7846
H9	1.0928	2.1460	2.6170	2.0228	3.6986	2.4007	3.0954	1.7846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.903	C1	C2	H7	116.185
C2	C1	F4	110.067	C2	C1	H8	111.381
C2	C1	H9	110.993	C2	C3	H5	121.664
C2	C3	H6	121.346	C3	C2	H7	120.908
F4	C1	H8	106.942	F4	C1	H9	107.894
H5	C3	H6	116.990

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

using model chemistry: CCSD(T)=FULL/TZVP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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