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	hartrees
Energy at 0K	-270.819676
Energy at 298.15K
HF Energy	-270.819676
Nuclear repulsion energy	258.551037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3207	3207	6.05
2	A₁	3180	3180	19.82
3	A₁	3161	3161	0.28
4	A₁	3150	3150	8.00
5	A₁	1645	1645	0.92
6	A₁	1560	1560	10.66
7	A₁	1478	1478	7.05
8	A₁	1286	1286	0.69
9	A₁	1197	1197	2.23
10	A₁	976	976	2.48
11	A₁	910	910	0.71
12	A₁	853	853	0.30
13	A₁	436	436	0.27
14	A₂	1011	1011	0.00
15	A₂	859	859	0.00
16	A₂	779	779	0.00
17	A₂	563	563	0.00
18	A₂	132	132	0.00
19	B₁	1027	1027	0.01
20	B₁	1005	1005	0.31
21	B₁	779	779	0.19
22	B₁	656	656	90.00
23	B₁	519	519	42.63
24	B₁	287	287	0.00
25	B₂	3201	3201	15.75
26	B₂	3174	3174	18.61
27	B₂	3148	3148	0.00
28	B₂	1674	1674	7.98
29	B₂	1488	1488	4.60
30	B₂	1413	1413	0.01
31	B₂	1310	1310	0.31
32	B₂	1253	1253	0.88
33	B₂	983	983	5.77
34	B₂	895	895	1.11
35	B₂	407	407	0.26
36	B₂	356i	356i	57.15

Atom	y (Å)	z (Å)
C1	0.000	1.607
C2	1.259	1.021
C3	-1.259	1.021
C4	1.566	-0.379
C5	-1.566	-0.379
C6	0.726	-1.445
C7	-0.726	-1.445
H8	0.000	2.694
H9	2.109	1.692
H10	-2.109	1.692
H11	2.627	-0.613
H12	-2.627	-0.613
H13	1.188	-2.427
H14	-1.188	-2.427

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3885	1.3885	2.5288	2.5288	3.1372	3.1372	1.0872	2.1103	2.1103	3.4392	3.4392	4.2050	4.2050
C2	1.3885		2.5174	1.4330	3.1521	2.5227	3.1655	2.0940	1.0831	3.4336	2.1309	4.2149	3.4483	4.2274
C3	1.3885	2.5174		3.1521	1.4330	3.1655	2.5227	2.0940	3.4336	1.0831	4.2149	2.1309	4.2274	3.4483
C4	2.5288	1.4330	3.1521		3.1311	1.3568	2.5276	3.4490	2.1413	4.2177	1.0866	4.1987	2.0823	3.4313
C5	2.5288	3.1521	1.4330	3.1311		2.5276	1.3568	3.4490	4.2177	2.1413	4.1987	1.0866	3.4313	2.0823
C6	3.1372	2.5227	3.1655	1.3568	2.5276		1.4525	4.2025	3.4284	4.2284	2.0745	3.4546	1.0848	2.1511
C7	3.1372	3.1655	2.5227	2.5276	1.3568	1.4525		4.2025	4.2284	3.4284	3.4546	2.0745	2.1511	1.0848
H8	1.0872	2.0940	2.0940	3.4490	3.4490	4.2025	4.2025		2.3345	2.3345	4.2234	4.2234	5.2569	5.2569
H9	2.1103	1.0831	3.4336	2.1413	4.2177	3.4284	4.2284	2.3345		4.2171	2.3629	5.2666	4.2207	5.2757
H10	2.1103	3.4336	1.0831	4.2177	2.1413	4.2284	3.4284	2.3345	4.2171		5.2666	2.3629	5.2757	4.2207
H11	3.4392	2.1309	4.2149	1.0866	4.1987	2.0745	3.4546	4.2234	2.3629	5.2666		5.2533	2.3151	4.2237
H12	3.4392	4.2149	2.1309	4.1987	1.0866	3.4546	2.0745	4.2234	5.2666	2.3629	5.2533		4.2237	2.3151
H13	4.2050	3.4483	4.2274	2.0823	3.4313	1.0848	2.1511	5.2569	4.2207	5.2757	2.3151	4.2237		2.3756
H14	4.2050	4.2274	3.4483	3.4313	2.0823	2.1511	1.0848	5.2569	5.2757	4.2207	4.2237	2.3151	2.3756

Number	Element	Mulliken
1	C	-0.086
2	C	-0.174
3	C	-0.174
4	C	-0.102
5	C	-0.102
6	C	-0.140
7	C	-0.140
8	H	0.133
9	H	0.129
10	H	0.129
11	H	0.133
12	H	0.133
13	H	0.131
14	H	0.131

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

using model chemistry: M06-2X/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>	185.616
(<r²>)^1/2	13.624

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

using model chemistry: M06-2X/6-311G**

States and conformations

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