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	hartrees
Energy at 0K	-270.846912
Energy at 298.15K
HF Energy	-270.846912
Nuclear repulsion energy	255.614705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3208	3084	1.46
2	A₁	3192	3068	83.34
3	A₁	3157	3035	5.31
4	A₁	3150	3028	6.06
5	A₁	1635	1571	4.96
6	A₁	1541	1481	12.47
7	A₁	1474	1417	9.06
8	A₁	1308	1257	1.13
9	A₁	1201	1155	1.97
10	A₁	958	921	4.24
11	A₁	910	875	0.70
12	A₁	841	808	0.12
13	A₁	446	429	0.24
14	A₂	1030	990	0.00
15	A₂	884	850	0.00
16	A₂	790	760	0.00
17	A₂	570	548	0.00
18	A₂	168	161	0.00
19	B₁	1036	995	0.04
20	B₁	1021	982	1.34
21	B₁	797	766	0.67
22	B₁	664	638	132.96
23	B₁	533	513	48.64
24	B₁	291	280	0.00
25	B₂	3194	3070	73.09
26	B₂	3175	3052	19.18
27	B₂	3149	3027	4.65
28	B₂	1629	1566	10.01
29	B₂	1481	1424	6.75
30	B₂	1424	1369	0.01
31	B₂	1321	1270	0.00
32	B₂	1255	1206	1.16
33	B₂	969	931	6.93
34	B₂	904	869	1.07
35	B₂	421	405	0.28
36	B₂	51i	49i	18.11

Atom	y (Å)	z (Å)
C1	0.000	1.628
C2	1.276	1.032
C3	-1.276	1.032
C4	1.586	-0.381
C5	-1.586	-0.381
C6	0.732	-1.464
C7	-0.732	-1.464
H8	0.000	2.720
H9	2.130	1.707
H10	-2.130	1.707
H11	2.652	-0.615
H12	-2.652	-0.615
H13	1.195	-2.451
H14	-1.195	-2.451

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4081	1.4081	2.5593	2.5593	3.1775	3.1775	1.0923	2.1318	2.1318	3.4731	3.4731	4.2504	4.2504
C2	1.4081		2.5517	1.4465	3.1914	2.5545	3.2036	2.1161	1.0888	3.4723	2.1461	4.2591	3.4840	4.2705
C3	1.4081	2.5517		3.1914	1.4465	3.2036	2.5545	2.1161	3.4723	1.0888	4.2591	2.1461	4.2705	3.4840
C4	2.5593	1.4465	3.1914		3.1716	1.3789	2.5587	3.4830	2.1577	4.2624	1.0916	4.2443	2.1067	3.4667
C5	2.5593	3.1914	1.4465	3.1716		2.5587	1.3789	3.4830	4.2624	2.1577	4.2443	1.0916	3.4667	2.1067
C6	3.1775	2.5545	3.2036	1.3789	2.5587		1.4648	4.2478	3.4654	4.2720	2.0992	3.4895	1.0901	2.1655
C7	3.1775	3.2036	2.5545	2.5587	1.3789	1.4648		4.2478	4.2720	3.4654	3.4895	2.0992	2.1655	1.0901
H8	1.0923	2.1161	2.1161	3.4830	3.4830	4.2478	4.2478		2.3590	2.3590	4.2609	4.2609	5.3076	5.3076
H9	2.1318	1.0888	3.4723	2.1577	4.2624	3.4654	4.2720	2.3590		4.2606	2.3795	5.3161	4.2619	5.3241
H10	2.1318	3.4723	1.0888	4.2624	2.1577	4.2720	3.4654	2.3590	4.2606		5.3161	2.3795	5.3241	4.2619
H11	3.4731	2.1461	4.2591	1.0916	4.2443	2.0992	3.4895	4.2609	2.3795	5.3161		5.3042	2.3443	4.2629
H12	3.4731	4.2591	2.1461	4.2443	1.0916	3.4895	2.0992	4.2609	5.3161	2.3795	5.3042		4.2629	2.3443
H13	4.2504	3.4840	4.2705	2.1067	3.4667	1.0901	2.1655	5.3076	4.2619	5.3241	2.3443	4.2629		2.3900
H14	4.2504	4.2705	3.4840	3.4667	2.1067	2.1655	1.0901	5.3076	5.3241	4.2619	4.2629	2.3443	2.3900

Number	Element	Mulliken
1	C	-0.131
2	C	-0.257
3	C	-0.257
4	C	-0.157
5	C	-0.157
6	C	-0.213
7	C	-0.213
8	H	0.196
9	H	0.199
10	H	0.199
11	H	0.197
12	H	0.197
13	H	0.198
14	H	0.198

All results from a given calculation for C₇H₇ (cycloheptatrienyl radical)

using model chemistry: B3LYP/LANL2DZ

States and conformations

	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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<r²>	189.036
(<r²>)^1/2	13.749

All results from a given calculation for C7H7 (cycloheptatrienyl radical)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₇H₇ (cycloheptatrienyl radical)