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	hartrees
Energy at 0K	-270.598190
Energy at 298.15K
HF Energy	-270.598190
Nuclear repulsion energy	257.746082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3218	3095	2.96
2	A₁	3207	3084	34.88
3	A₁	3175	3054	3.72
4	A₁	3169	3048	4.86
5	A₁	1662	1599	4.10
6	A₁	1554	1494	10.61
7	A₁	1462	1407	4.99
8	A₁	1270	1222	0.82
9	A₁	1190	1145	2.07
10	A₁	974	937	2.66
11	A₁	910	876	0.83
12	A₁	861	828	0.26
13	A₁	442	425	0.25
14	A₂	997	959	0.00
15	A₂	850	817	0.00
16	A₂	760	731	0.00
17	A₂	567	545	0.00
18	A₂	153	147	0.00
19	B₁	1011	972	0.00
20	B₁	987	949	0.39
21	B₁	771	741	0.78
22	B₁	651	626	59.18
23	B₁	516	496	34.77
24	B₁	288	277	0.00
25	B₂	3210	3087	27.40
26	B₂	3193	3071	15.43
27	B₂	3169	3048	4.22
28	B₂	1659	1596	9.32
29	B₂	1471	1415	3.36
30	B₂	1393	1340	0.01
31	B₂	1289	1240	0.01
32	B₂	1238	1191	1.35
33	B₂	986	948	4.38
34	B₂	902	867	1.52
35	B₂	414	398	0.29
36	B₂	79i	76i	10.47

Atom	y (Å)	z (Å)
C1	0.000	1.611
C2	1.263	1.022
C3	-1.263	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	2.706
H9	2.119	1.699
H10	-2.119	1.699
H11	2.638	-0.614
H12	-2.638	-0.614
H13	1.192	-2.438
H14	-1.192	-2.438

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3937	1.3937	2.5331	2.5331	3.1450	3.1450	1.0957	2.1210	2.1210	3.4514	3.4514	4.2207	4.2207
C2	1.3937		2.5262	1.4326	3.1593	2.5290	3.1721	2.1056	1.0918	3.4495	2.1374	4.2307	3.4605	4.2426
C3	1.3937	2.5262		3.1593	1.4326	3.1721	2.5290	2.1056	3.4495	1.0918	4.2307	2.1374	4.2426	3.4605
C4	2.5331	1.4326	3.1593		3.1385	1.3639	2.5328	3.4604	2.1488	4.2331	1.0950	4.2143	2.0945	3.4454
C5	2.5331	3.1593	1.4326	3.1385		2.5328	1.3639	3.4604	4.2331	2.1488	4.2143	1.0950	3.4454	2.0945
C6	3.1450	2.5290	3.1721	1.3639	2.5328		1.4513	4.2187	3.4435	4.2437	2.0870	3.4661	1.0932	2.1578
C7	3.1450	3.1721	2.5290	2.5328	1.3639	1.4513		4.2187	4.2437	3.4435	3.4661	2.0870	2.1578	1.0932
H8	1.0957	2.1056	2.1056	3.4604	3.4604	4.2187	4.2187		2.3462	2.3462	4.2413	4.2413	5.2808	5.2808
H9	2.1210	1.0918	3.4495	2.1488	4.2331	3.4435	4.2437	2.3462		4.2383	2.3715	5.2904	4.2400	5.2995
H10	2.1210	3.4495	1.0918	4.2331	2.1488	4.2437	3.4435	2.3462	4.2383		5.2904	2.3715	5.2995	4.2400
H11	3.4514	2.1374	4.2307	1.0950	4.2143	2.0870	3.4661	4.2413	2.3715	5.2904		5.2767	2.3273	4.2426
H12	3.4514	4.2307	2.1374	4.2143	1.0950	3.4661	2.0870	4.2413	5.2904	2.3715	5.2767		4.2426	2.3273
H13	4.2207	3.4605	4.2426	2.0945	3.4454	1.0932	2.1578	5.2808	4.2400	5.2995	2.3273	4.2426		2.3846
H14	4.2207	4.2426	3.4605	3.4454	2.0945	2.1578	1.0932	5.2808	5.2995	4.2400	4.2426	2.3273	2.3846

Number	Element	Mulliken
1	C	0.032
2	C	-0.055
3	C	-0.055
4	C	0.015
5	C	0.015
6	C	-0.023
7	C	-0.023
8	H	0.019
9	H	0.008
10	H	0.008
11	H	0.017
12	H	0.017
13	H	0.012
14	H	0.012

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

using model chemistry: HSEh1PBE/cc-pVDZ

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>	186.400
(<r²>)^1/2	13.653

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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