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	hartrees
Energy at 0K	-270.945496
Energy at 298.15K
HF Energy	-270.945496
Nuclear repulsion energy	258.035521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3071	3.35
2	A₁	3166	3060	66.57
3	A₁	3136	3030	5.01
4	A₁	3128	3023	7.76
5	A₁	1620	1565	1.73
6	A₁	1547	1495	12.57
7	A₁	1482	1432	6.13
8	A₁	1294	1250	1.16
9	A₁	1189	1149	2.83
10	A₁	959	927	2.87
11	A₁	916	885	0.75
12	A₁	846	817	0.17
13	A₁	448	433	0.21
14	A₂	981	948	0.00
15	A₂	833	805	0.00
16	A₂	746	721	0.00
17	A₂	565	546	0.00
18	A₂	153	148	0.00
19	B₁	998	964	0.00
20	B₁	973	940	0.27
21	B₁	761	735	1.56
22	B₁	648	626	81.67
23	B₁	515	497	45.71
24	B₁	289	279	0.00
25	B₂	3169	3062	54.38
26	B₂	3152	3046	21.58
27	B₂	3129	3024	7.17
28	B₂	1645	1590	10.11
29	B₂	1493	1442	3.70
30	B₂	1423	1375	0.01
31	B₂	1315	1270	0.03
32	B₂	1248	1206	1.71
33	B₂	971	939	5.33
34	B₂	907	877	1.12
35	B₂	420	406	0.26
36	B₂	28i	27i	20.75

Atom	y (Å)	z (Å)
C1	0.000	1.610
C2	1.262	1.022
C3	-1.262	1.022
C4	1.569	-0.378
C5	-1.569	-0.378
C6	0.726	-1.449
C7	-0.726	-1.449
H8	0.000	2.699
H9	2.113	1.695
H10	-2.113	1.695
H11	2.632	-0.613
H12	-2.632	-0.613
H13	1.189	-2.432
H14	-1.189	-2.432

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3926	1.3926	2.5331	2.5331	3.1439	3.1439	1.0889	2.1151	2.1151	3.4448	3.4448	4.2134	4.2134
C2	1.3926		2.5243	1.4335	3.1584	2.5278	3.1713	2.0992	1.0853	3.4420	2.1323	4.2229	3.4546	4.2350
C3	1.3926	2.5243		3.1584	1.4335	3.1713	2.5278	2.0992	3.4420	1.0853	4.2229	2.1323	4.2350	3.4546
C4	2.5331	1.4335	3.1584		3.1378	1.3619	2.5325	3.4545	2.1437	4.2259	1.0883	4.2071	2.0884	3.4382
C5	2.5331	3.1584	1.4335	3.1378		2.5325	1.3619	3.4545	4.2259	2.1437	4.2071	1.0883	3.4382	2.0884
C6	3.1439	2.5278	3.1713	1.3619	2.5325		1.4529	4.2109	3.4359	4.2363	2.0806	3.4606	1.0866	2.1529
C7	3.1439	3.1713	2.5278	2.5325	1.3619	1.4529		4.2109	4.2363	3.4359	3.4606	2.0806	2.1529	1.0866
H8	1.0889	2.0992	2.0992	3.4545	3.4545	4.2109	4.2109		2.3399	2.3399	4.2301	4.2301	5.2671	5.2671
H9	2.1151	1.0853	3.4420	2.1437	4.2259	3.4359	4.2363	2.3399		4.2269	2.3649	5.2764	4.2292	5.2854
H10	2.1151	3.4420	1.0853	4.2259	2.1437	4.2363	3.4359	2.3399	4.2269		5.2764	2.3649	5.2854	4.2292
H11	3.4448	2.1323	4.2229	1.0883	4.2071	2.0806	3.4606	4.2301	2.3649	5.2764		5.2633	2.3222	4.2315
H12	3.4448	4.2229	2.1323	4.2071	1.0883	3.4606	2.0806	4.2301	5.2764	2.3649	5.2633		4.2315	2.3222
H13	4.2134	3.4546	4.2350	2.0884	3.4382	1.0866	2.1529	5.2671	4.2292	5.2854	2.3222	4.2315		2.3774
H14	4.2134	4.2350	3.4546	3.4382	2.0884	2.1529	1.0866	5.2671	5.2854	4.2292	4.2315	2.3222	2.3774

Number	Element	Mulliken
1	C	-0.154
2	C	-0.231
3	C	-0.231
4	C	-0.168
5	C	-0.168
6	C	-0.202
7	C	-0.202
8	H	0.195
9	H	0.192
10	H	0.192
11	H	0.195
12	H	0.195
13	H	0.194
14	H	0.194

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

using model chemistry: B3LYP/6-311G*

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>	186.326
(<r²>)^1/2	13.650

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

using model chemistry: B3LYP/6-311G*

States and conformations

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