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	hartrees
Energy at 0K	-269.262549
Energy at 298.15K
HF Energy	-269.262549
Nuclear repulsion energy	258.002887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3225	3091	5.32
2	A₁	3184	3052	7.64
3	A₁	3131	3001	4.20
4	A₁	3126	2997	8.28
5	A₁	1643	1575	0.02
6	A₁	1565	1501	11.99
7	A₁	1512	1450	7.51
8	A₁	1336	1281	0.80
9	A₁	1220	1169	1.88
10	A₁	970	930	2.15
11	A₁	935	896	0.59
12	A₁	851	816	0.14
13	A₁	451	433	0.23
14	A₂	1047	1003	0.00
15	A₂	876	840	0.00
16	A₂	801	768	0.00
17	A₂	571	547	0.00
18	A₂	138	132	0.00
19	B₁	1056	1012	0.04
20	B₁	1040	997	0.69
21	B₁	792	759	0.22
22	B₁	670	642	99.48
23	B₁	533	511	56.22
24	B₁	287	275	0.03
25	B₂	3219	3087	10.85
26	B₂	3182	3050	13.97
27	B₂	3113	2985	1.82
28	B₂	1676	1607	9.75
29	B₂	1525	1462	5.91
30	B₂	1466	1406	0.01
31	B₂	1355	1299	0.00
32	B₂	1292	1239	0.53
33	B₂	978	938	5.47
34	B₂	923	885	0.41
35	B₂	422	404	0.23
36	B₂	597i	573i	71.44

Atom	y (Å)	z (Å)
C1	0.000	1.611
C2	1.261	1.023
C3	-1.261	1.023
C4	1.569	-0.381
C5	-1.569	-0.381
C6	0.729	-1.448
C7	-0.729	-1.448
H8	0.000	2.699
H9	2.114	1.693
H10	-2.114	1.693
H11	2.633	-0.610
H12	-2.633	-0.610
H13	1.185	-2.434
H14	-1.185	-2.434

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3913	1.3913	2.5353	2.5353	3.1443	3.1443	1.0885	2.1156	2.1156	3.4443	3.4443	4.2142	4.2142
C2	1.3913		2.5223	1.4373	3.1595	2.5280	3.1727	2.0974	1.0845	3.4410	2.1328	4.2226	3.4577	4.2346
C3	1.3913	2.5223		3.1595	1.4373	3.1727	2.5280	2.0974	3.4410	1.0845	4.2226	2.1328	4.2346	3.4577
C4	2.5353	1.4373	3.1595		3.1385	1.3587	2.5336	3.4566	2.1442	4.2269	1.0880	4.2083	2.0887	3.4349
C5	2.5353	3.1595	1.4373	3.1385		2.5336	1.3587	3.4566	4.2269	2.1442	4.2083	1.0880	3.4349	2.0887
C6	3.1443	2.5280	3.1727	1.3587	2.5336		1.4570	4.2107	3.4332	4.2364	2.0805	3.4641	1.0860	2.1521
C7	3.1443	3.1727	2.5280	2.5336	1.3587	1.4570		4.2107	4.2364	3.4332	3.4641	2.0805	2.1521	1.0860
H8	1.0885	2.0974	2.0974	3.4566	3.4566	4.2107	4.2107		2.3411	2.3411	4.2288	4.2288	5.2677	5.2677
H9	2.1156	1.0845	3.4410	2.1442	4.2269	3.4332	4.2364	2.3411		4.2279	2.3609	5.2760	4.2302	5.2831
H10	2.1156	3.4410	1.0845	4.2269	2.1442	4.2364	3.4332	2.3411	4.2279		5.2760	2.3609	5.2831	4.2302
H11	3.4443	2.1328	4.2226	1.0880	4.2083	2.0805	3.4641	4.2288	2.3609	5.2760		5.2655	2.3287	4.2306
H12	3.4443	4.2226	2.1328	4.2083	1.0880	3.4641	2.0805	4.2288	5.2760	2.3609	5.2655		4.2306	2.3287
H13	4.2142	3.4577	4.2346	2.0887	3.4349	1.0860	2.1521	5.2677	4.2302	5.2831	2.3287	4.2306		2.3692
H14	4.2142	4.2346	3.4577	3.4349	2.0887	2.1521	1.0860	5.2677	5.2831	4.2302	4.2306	2.3287	2.3692

Number	Element	Mulliken
1	C	-0.179
2	C	-0.239
3	C	-0.239
4	C	-0.189
5	C	-0.189
6	C	-0.215
7	C	-0.215
8	H	0.215
9	H	0.203
10	H	0.203
11	H	0.213
12	H	0.213
13	H	0.209
14	H	0.209

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

using model chemistry: M06-2X/3-21G

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>	186.142
(<r²>)^1/2	13.643

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

using model chemistry: M06-2X/3-21G

States and conformations

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