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	hartrees
Energy at 0K	-270.523670
Energy at 298.15K
HF Energy	-270.523670
Nuclear repulsion energy	256.425502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	3077	4.59
2	A₁	3116	3065	47.48
3	A₁	3084	3033	3.51
4	A₁	3076	3026	10.28
5	A₁	1603	1576	4.24
6	A₁	1519	1494	10.53
7	A₁	1446	1422	3.28
8	A₁	1258	1237	0.82
9	A₁	1171	1152	2.34
10	A₁	952	936	2.01
11	A₁	889	875	0.59
12	A₁	839	825	0.22
13	A₁	434	427	0.20
14	A₂	948	932	0.00
15	A₂	811	797	0.00
16	A₂	726	714	0.00
17	A₂	547	538	0.00
18	A₂	152	150	0.00
19	B₁	966	950	0.00
20	B₁	941	925	0.45
21	B₁	740	728	0.66
22	B₁	635	625	53.12
23	B₁	495	486	38.76
24	B₁	278	273	0.00
25	B₂	3121	3069	35.51
26	B₂	3102	3051	21.73
27	B₂	3078	3028	8.96
28	B₂	1614	1587	8.17
29	B₂	1457	1433	1.58
30	B₂	1378	1355	0.00
31	B₂	1272	1251	0.05
32	B₂	1223	1203	1.34
33	B₂	966	950	4.94
34	B₂	886	871	1.91
35	B₂	407	400	0.27
36	B₂	27i	26i	30.63

Atom	y (Å)	z (Å)
C1	0.000	1.619
C2	1.271	1.027
C3	-1.271	1.027
C4	1.578	-0.378
C5	-1.578	-0.378
C6	0.728	-1.459
C7	-0.728	-1.459
H8	0.000	2.718
H9	2.129	1.707
H10	-2.129	1.707
H11	2.650	-0.615
H12	-2.650	-0.615
H13	1.196	-2.450
H14	-1.196	-2.450

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4019	1.4019	2.5448	2.5448	3.1621	3.1621	1.0989	2.1313	2.1313	3.4659	3.4659	4.2407	4.2407
C2	1.4019		2.5421	1.4382	3.1766	2.5444	3.1898	2.1149	1.0948	3.4678	2.1445	4.2512	3.4780	4.2633
C3	1.4019	2.5421		3.1766	1.4382	3.1898	2.5444	2.1149	3.4678	1.0948	4.2512	2.1445	4.2633	3.4780
C4	2.5448	1.4382	3.1766		3.1558	1.3749	2.5465	3.4744	2.1562	4.2532	1.0981	4.2346	2.1071	3.4621
C5	2.5448	3.1766	1.4382	3.1558		2.5465	1.3749	3.4744	4.2532	2.1562	4.2346	1.0981	3.4621	2.1071
C6	3.1621	2.5444	3.1898	1.3749	2.5465		1.4558	4.2391	3.4616	4.2642	2.0990	3.4816	1.0962	2.1640
C7	3.1621	3.1898	2.5444	2.5465	1.3749	1.4558		4.2391	4.2642	3.4616	3.4816	2.0990	2.1640	1.0962
H8	1.0989	2.1149	2.1149	3.4744	3.4744	4.2391	4.2391		2.3573	2.3573	4.2579	4.2579	5.3041	5.3041
H9	2.1313	1.0948	3.4678	2.1562	4.2532	3.4616	4.2642	2.3573		4.2590	2.3795	5.3136	4.2602	5.3230
H10	2.1313	3.4678	1.0948	4.2532	2.1562	4.2642	3.4616	2.3573	4.2590		5.3136	2.3795	5.3230	4.2602
H11	3.4659	2.1445	4.2512	1.0981	4.2346	2.0990	3.4816	4.2579	2.3795	5.3136		5.3001	2.3414	4.2609
H12	3.4659	4.2512	2.1445	4.2346	1.0981	3.4816	2.0990	4.2579	5.3136	2.3795	5.3001		4.2609	2.3414
H13	4.2407	3.4780	4.2633	2.1071	3.4621	1.0962	2.1640	5.3041	4.2602	5.3230	2.3414	4.2609		2.3912
H14	4.2407	4.2633	3.4780	3.4621	2.1071	2.1640	1.0962	5.3041	5.3230	4.2602	4.2609	2.3414	2.3912

Number	Element	Mulliken
1	C	-0.106
2	C	-0.169
3	C	-0.169
4	C	-0.117
5	C	-0.117
6	C	-0.145
7	C	-0.145
8	H	0.142
9	H	0.134
10	H	0.134
11	H	0.141
12	H	0.141
13	H	0.138
14	H	0.138

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

using model chemistry: PBEPBEultrafine/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>	187.760
(<r²>)^1/2	13.703

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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