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	hartrees
Energy at 0K	-270.911414
Energy at 298.15K
HF Energy	-270.911414
Nuclear repulsion energy	257.382531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3195	3080	3.81
2	A₁	3184	3070	45.66
3	A₁	3153	3041	3.87
4	A₁	3147	3034	6.99
5	A₁	1621	1563	4.75
6	A₁	1546	1490	12.09
7	A₁	1476	1423	4.04
8	A₁	1287	1241	1.15
9	A₁	1189	1147	2.86
10	A₁	961	927	3.72
11	A₁	912	879	0.78
12	A₁	846	816	0.19
13	A₁	445	429	0.22
14	A₂	995	959	0.00
15	A₂	848	818	0.00
16	A₂	760	733	0.00
17	A₂	562	542	0.00
18	A₂	152	147	0.00
19	B₁	1011	975	0.00
20	B₁	987	951	0.56
21	B₁	770	743	1.13
22	B₁	649	626	94.67
23	B₁	516	498	39.27
24	B₁	289	278	0.00
25	B₂	3187	3073	35.75
26	B₂	3170	3057	18.92
27	B₂	3148	3035	6.12
28	B₂	1642	1583	9.07
29	B₂	1487	1433	1.76
30	B₂	1415	1364	0.01
31	B₂	1307	1260	0.06
32	B₂	1245	1201	1.82
33	B₂	973	939	6.82
34	B₂	905	872	1.32
35	B₂	418	403	0.28
36	B₂	49i	47i	22.38

Atom	y (Å)	z (Å)
C1	0.000	1.615
C2	1.266	1.024
C3	-1.266	1.024
C4	1.573	-0.379
C5	-1.573	-0.379
C6	0.728	-1.453
C7	-0.728	-1.453
H8	0.000	2.704
H9	2.118	1.698
H10	-2.118	1.698
H11	2.637	-0.613
H12	-2.637	-0.613
H13	1.191	-2.437
H14	-1.191	-2.437

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3970	1.3970	2.5396	2.5396	3.1530	3.1530	1.0897	2.1196	2.1196	3.4521	3.4521	4.2231	4.2231
C2	1.3970		2.5323	1.4364	3.1673	2.5354	3.1801	2.1037	1.0861	3.4505	2.1357	4.2326	3.4622	4.2446
C3	1.3970	2.5323		3.1673	1.4364	3.1801	2.5354	2.1037	3.4505	1.0861	4.2326	2.1357	4.2446	3.4622
C4	2.5396	1.4364	3.1673		3.1467	1.3674	2.5394	3.4614	2.1472	4.2355	1.0890	4.2167	2.0935	3.4462
C5	2.5396	3.1673	1.4364	3.1467		2.5394	1.3674	3.4614	4.2355	2.1472	4.2167	1.0890	3.4462	2.0935
C6	3.1530	2.5354	3.1801	1.3674	2.5394		1.4550	4.2208	3.4445	4.2459	2.0858	3.4676	1.0874	2.1558
C7	3.1530	3.1801	2.5354	2.5394	1.3674	1.4550		4.2208	4.2459	3.4445	3.4676	2.0858	2.1558	1.0874
H8	1.0897	2.1037	2.1037	3.4614	3.4614	4.2208	4.2208		2.3448	2.3448	4.2380	4.2380	5.2775	5.2775
H9	2.1196	1.0861	3.4505	2.1472	4.2355	3.4445	4.2459	2.3448		4.2359	2.3691	5.2869	4.2379	5.2959
H10	2.1196	3.4505	1.0861	4.2355	2.1472	4.2459	3.4445	2.3448	4.2359		5.2869	2.3691	5.2959	4.2379
H11	3.4521	2.1357	4.2326	1.0890	4.2167	2.0858	3.4676	4.2380	2.3691	5.2869		5.2736	2.3275	4.2397
H12	3.4521	4.2326	2.1357	4.2167	1.0890	3.4676	2.0858	4.2380	5.2869	2.3691	5.2736		4.2397	2.3275
H13	4.2231	3.4622	4.2446	2.0935	3.4462	1.0874	2.1558	5.2775	4.2379	5.2959	2.3275	4.2397		2.3813
H14	4.2231	4.2446	3.4622	3.4462	2.0935	2.1558	1.0874	5.2775	5.2959	4.2379	4.2397	2.3275	2.3813

Number	Element	Mulliken
1	C	-0.086
2	C	-0.160
3	C	-0.160
4	C	-0.099
5	C	-0.099
6	C	-0.130
7	C	-0.130
8	H	0.125
9	H	0.121
10	H	0.121
11	H	0.125
12	H	0.125
13	H	0.123
14	H	0.123

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

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

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>	187.600
(<r²>)^1/2	13.697

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

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

States and conformations

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