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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	-216.809123
Energy at 298.15K
HF Energy	-216.002506
Nuclear repulsion energy	116.480410

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3255	3173
2	A'	3170	3090
3	A'	3155	3076
4	A'	3036	2960
5	A'	1700	1658
6	A'	1512	1474
7	A'	1453	1416
8	A'	1430	1394
9	A'	1309	1276
10	A'	1150	1121
11	A'	1015	989
12	A'	917	894
13	A'	607	592
14	A'	268	261
15	A"	3077	3000
16	A"	1280	1247
17	A"	1050	1024
18	A"	1009	984
19	A"	941	917
20	A"	556	542
21	A"	172	168

Atom	x (Å)	y (Å)	z (Å)
C1	-0.947	-0.205	0.000
C2	0.000	0.955	0.000
C3	1.331	0.838	0.000
F4	-0.269	-1.410	0.000
H5	1.966	1.714	0.000
H6	1.803	-0.135	0.000
H7	-0.471	1.934	0.000
H8	-1.588	-0.178	0.886
H9	-1.588	-0.178	-0.886

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4979	2.5054	1.3825	3.4885	2.7511	2.1915	1.0940	1.0940
C2	1.4979		1.3359	2.3807	2.1074	2.1072	1.0859	2.1431	2.1431
C3	2.5054	1.3359		2.7595	1.0820	1.0819	2.1085	3.2153	3.2153
F4	1.3825	2.3807	2.7595		3.8414	2.4332	3.3501	2.0103	2.0103
H5	3.4885	2.1074	1.0820	3.8414		1.8562	2.4468	4.1230	4.1230
H6	2.7511	2.1072	1.0819	2.4332	1.8562		3.0743	3.5053	3.5053
H7	2.1915	1.0859	2.1085	3.3501	2.4468	3.0743		2.5488	2.5488
H8	1.0940	2.1431	3.2153	2.0103	4.1230	3.5053	2.5488		1.7724
H9	1.0940	2.1431	3.2153	2.0103	4.1230	3.5053	2.5488	1.7724

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

using model chemistry: CCSD(T)/cc-pVTZ

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	124.186	C1	C2	H7	115.097
C2	C1	F4	111.424	C2	C1	H8	110.581
C2	C1	H9	110.581	C2	C3	H5	120.933
C2	C3	H6	120.921	C3	C2	H7	120.717
F4	C1	H8	107.967	F4	C1	H9	107.967
H5	C3	H6	118.147

	hartrees
Energy at 0K	-216.808524
Energy at 298.15K
HF Energy	-216.002076
Nuclear repulsion energy	114.161632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3237	3155
2	A	3172	3092
3	A	3144	3065
4	A	3101	3023
5	A	3048	2971
6	A	1698	1655
7	A	1516	1478
8	A	1469	1432
9	A	1404	1368
10	A	1310	1277
11	A	1281	1249
12	A	1188	1158
13	A	1076	1049
14	A	1015	990
15	A	990	965
16	A	950	926
17	A	930	906
18	A	653	637
19	A	432	421
20	A	333	324
21	A	111	108

Atom	x (Å)	y (Å)	z (Å)
C1	-0.610	0.424	0.327
C2	0.644	-0.388	0.248
C3	1.799	0.099	-0.218
F4	-1.639	-0.219	-0.352
H5	2.701	-0.501	-0.237
H6	1.870	1.116	-0.587
H7	0.580	-1.410	0.607
H8	-0.935	0.547	1.363
H9	-0.464	1.408	-0.122

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4959	2.4914	1.3907	3.4830	2.7321	2.2034	1.0930	1.0920
C2	1.4959		1.3371	2.3671	2.1157	2.1120	1.0851	2.1476	2.1424
C3	2.4914	1.3371		3.4561	1.0824	1.0845	2.1080	3.1902	2.6163
F4	1.3907	2.3671	3.4561		4.3507	3.7621	2.6950	2.0061	2.0204
H5	3.4830	2.1157	1.0824	4.3507		1.8509	2.4571	4.1079	3.6971
H6	2.7321	2.1120	1.0845	3.7621	1.8509		3.0773	3.4633	2.3973
H7	2.2034	1.0851	2.1080	2.6950	2.4571	3.0773		2.5872	3.0921
H8	1.0930	2.1476	3.1902	2.0061	4.1079	3.4633	2.5872		1.7809
H9	1.0920	2.1424	2.6163	2.0204	3.6971	2.3973	3.0921	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.047	C1	C2	H7	116.322
C2	C1	F4	110.126	C2	C1	H8	111.149
C2	C1	H9	110.792	C2	C3	H5	121.596
C2	C3	H6	121.068	C3	C2	H7	120.625
F4	C1	H8	107.140	F4	C1	H9	108.336
H5	C3	H6	117.335

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

using model chemistry: CCSD(T)/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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