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	hartrees
Energy at 0K	-270.899011
Energy at 298.15K
HF Energy	-270.899011
Nuclear repulsion energy	257.660268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	3070	4.23
2	A₁	3183	3058	50.26
3	A₁	3151	3028	4.16
4	A₁	3144	3021	8.94
5	A₁	1634	1570	2.33
6	A₁	1552	1491	11.16
7	A₁	1483	1425	3.45
8	A₁	1290	1240	0.93
9	A₁	1193	1146	2.95
10	A₁	965	927	1.76
11	A₁	914	878	0.80
12	A₁	850	817	0.20
13	A₁	446	429	0.24
14	A₂	994	955	0.00
15	A₂	845	811	0.00
16	A₂	755	726	0.00
17	A₂	566	544	0.00
18	A₂	160	153	0.00
19	B₁	1009	970	0.00
20	B₁	985	946	0.53
21	B₁	770	739	0.62
22	B₁	656	630	50.18
23	B₁	516	496	33.11
24	B₁	290	278	0.00
25	B₂	3187	3062	38.60
26	B₂	3169	3045	21.98
27	B₂	3146	3022	7.51
28	B₂	1653	1589	9.31
29	B₂	1494	1436	1.86
30	B₂	1419	1364	0.01
31	B₂	1309	1257	0.01
32	B₂	1250	1201	1.81
33	B₂	978	940	3.61
34	B₂	906	870	1.38
35	B₂	419	403	0.29
36	B₂	42i	41i	17.18

Atom	y (Å)	z (Å)
C1	0.000	1.612
C2	1.265	1.023
C3	-1.265	1.023
C4	1.571	-0.379
C5	-1.571	-0.379
C6	0.727	-1.451
C7	-0.727	-1.451
H8	0.000	2.702
H9	2.116	1.697
H10	-2.116	1.697
H11	2.635	-0.613
H12	-2.635	-0.613
H13	1.190	-2.435
H14	-1.190	-2.435

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3950	1.3950	2.5364	2.5364	3.1487	3.1487	1.0898	2.1181	2.1181	3.4487	3.4487	4.2189	4.2189
C2	1.3950		2.5291	1.4353	3.1635	2.5322	3.1766	2.1018	1.0859	3.4474	2.1342	4.2288	3.4595	4.2409
C3	1.3950	2.5291		3.1635	1.4353	3.1766	2.5322	2.1018	3.4474	1.0859	4.2288	2.1342	4.2409	3.4595
C4	2.5364	1.4353	3.1635		3.1424	1.3647	2.5364	3.4584	2.1460	4.2316	1.0891	4.2125	2.0917	3.4426
C5	2.5364	3.1635	1.4353	3.1424		2.5364	1.3647	3.4584	4.2316	2.1460	4.2125	1.0891	3.4426	2.0917
C6	3.1487	2.5322	3.1766	1.3647	2.5364		1.4545	4.2165	3.4409	4.2422	2.0837	3.4650	1.0873	2.1548
C7	3.1487	3.1766	2.5322	2.5364	1.3647	1.4545		4.2165	4.2422	3.4409	3.4650	2.0837	2.1548	1.0873
H8	1.0898	2.1018	2.1018	3.4584	3.4584	4.2165	4.2165		2.3431	2.3431	4.2346	4.2346	5.2734	5.2734
H9	2.1181	1.0859	3.4474	2.1460	4.2316	3.4409	4.2422	2.3431		4.2329	2.3671	5.2829	4.2348	5.2919
H10	2.1181	3.4474	1.0859	4.2316	2.1460	4.2422	3.4409	2.3431	4.2329		5.2829	2.3671	5.2919	4.2348
H11	3.4487	2.1342	4.2288	1.0891	4.2125	2.0837	3.4650	4.2346	2.3671	5.2829		5.2697	2.3259	4.2365
H12	3.4487	4.2288	2.1342	4.2125	1.0891	3.4650	2.0837	4.2346	5.2829	2.3671	5.2697		4.2365	2.3259
H13	4.2189	3.4595	4.2409	2.0917	3.4426	1.0873	2.1548	5.2734	4.2348	5.2919	2.3259	4.2365		2.3793
H14	4.2189	4.2409	3.4595	3.4426	2.0917	2.1548	1.0873	5.2734	5.2919	4.2348	4.2365	2.3259	2.3793

Number	Element	Mulliken
1	C	-0.046
2	C	-0.122
3	C	-0.122
4	C	-0.061
5	C	-0.061
6	C	-0.095
7	C	-0.095
8	H	0.090
9	H	0.081
10	H	0.081
11	H	0.089
12	H	0.089
13	H	0.085
14	H	0.085

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

using model chemistry: B3LYP/6-31G**

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>	186.362
(<r²>)^1/2	13.651

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

using model chemistry: B3LYP/6-31G**

States and conformations

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