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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	-216.870498
Energy at 298.15K
HF Energy	-216.003087
Nuclear repulsion energy	116.887405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3260	3123
2	A'	3196	3061
3	A'	3174	3041
4	A'	3055	2927
5	A'	1716	1644
6	A'	1525	1461
7	A'	1464	1403
8	A'	1439	1379
9	A'	1319	1264
10	A'	1157	1108
11	A'	1023	980
12	A'	925	887
13	A'	612	586
14	A'	270	258
15	A"	3082	2952
16	A"	1291	1237
17	A"	1064	1020
18	A"	1023	980
19	A"	964	923
20	A"	570	546
21	A"	181	173

Atom	x (Å)	y (Å)	z (Å)
C1	-0.944	-0.203	0.000
C2	0.000	0.951	0.000
C3	1.326	0.836	0.000
F4	-0.268	-1.406	0.000
H5	1.958	1.708	0.000
H6	1.796	-0.133	0.000
H7	-0.468	1.925	0.000
H8	-1.582	-0.175	0.883
H9	-1.582	-0.175	-0.883

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4910	2.4962	1.3799	3.4749	2.7404	2.1805	1.0901	1.0901
C2	1.4910		1.3309	2.3728	2.0995	2.0978	1.0800	2.1335	2.1335
C3	2.4962	1.3309		2.7512	1.0774	1.0771	2.0982	3.2029	3.2029
F4	1.3799	2.3728	2.7512		3.8286	2.4250	3.3370	2.0054	2.0054
H5	3.4749	2.0995	1.0774	3.8286		1.8487	2.4356	4.1063	4.1063
H6	2.7404	2.0978	1.0771	2.4250	1.8487		3.0592	3.4916	3.4916
H7	2.1805	1.0800	2.0982	3.3370	2.4356	3.0592		2.5361	2.5361
H8	1.0901	2.1335	3.2029	2.0054	4.1063	3.4916	2.5361		1.7663
H9	1.0901	2.1335	3.2029	2.0054	4.1063	3.4916	2.5361	1.7663

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

using model chemistry: CCSD(T)=FULL/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	124.299	C1	C2	H7	115.070
C2	C1	F4	111.420	C2	C1	H8	110.540
C2	C1	H9	110.540	C2	C3	H5	120.970
C2	C3	H6	120.831	C3	C2	H7	120.631
F4	C1	H8	107.998	F4	C1	H9	107.998
H5	C3	H6	118.199

	hartrees
Energy at 0K	-216.869773
Energy at 298.15K
HF Energy	-216.002657
Nuclear repulsion energy	114.570821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3240	3104
2	A	3190	3056
3	A	3166	3033
4	A	3103	2972
5	A	3066	2937
6	A	1712	1641
7	A	1528	1464
8	A	1480	1418
9	A	1412	1352
10	A	1318	1263
11	A	1292	1237
12	A	1196	1146
13	A	1083	1038
14	A	1032	988
15	A	997	956
16	A	971	931
17	A	937	898
18	A	665	637
19	A	436	418
20	A	336	322
21	A	113	108

Atom	x (Å)	y (Å)	z (Å)
C1	-0.607	0.424	0.325
C2	0.642	-0.384	0.249
C3	1.793	0.096	-0.218
F4	-1.634	-0.220	-0.351
H5	2.690	-0.502	-0.235
H6	1.863	1.108	-0.590
H7	0.576	-1.398	0.612
H8	-0.931	0.550	1.358
H9	-0.461	1.403	-0.126

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4891	2.4827	1.3876	3.4699	2.7219	2.1911	1.0891	1.0880
C2	1.4891		1.3321	2.3587	2.1078	2.1027	1.0793	2.1384	2.1328
C3	2.4827	1.3321		3.4441	1.0781	1.0800	2.0987	3.1791	2.6070
F4	1.3876	2.3587	3.4441		4.3341	3.7482	2.6828	2.0012	2.0150
H5	3.4699	2.1078	1.0781	4.3341		1.8442	2.4473	4.0927	3.6834
H6	2.7219	2.1027	1.0800	3.7482	1.8442		3.0631	3.4514	2.3884
H7	2.1911	1.0793	2.0987	2.6828	2.4473	3.0631		2.5726	3.0766
H8	1.0891	2.1384	3.1791	2.0012	4.0927	3.4514	2.5726		1.7747
H9	1.0880	2.1328	2.6070	2.0150	3.6834	2.3884	3.0766	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.187	C1	C2	H7	116.182
C2	C1	F4	110.109	C2	C1	H8	111.126
C2	C1	H9	110.740	C2	C3	H5	121.622
C2	C3	H6	120.962	C3	C2	H7	120.624
F4	C1	H8	107.189	F4	C1	H9	108.361
H5	C3	H6	117.415

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

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

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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