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	hartrees
Energy at 0K	-270.904817
Energy at 298.15K
HF Energy	-270.904817
Nuclear repulsion energy	257.100389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	3091	3.30
2	A₁	3176	3080	44.18
3	A₁	3144	3050	3.82
4	A₁	3137	3043	6.46
5	A₁	1632	1583	3.37
6	A₁	1541	1495	11.32
7	A₁	1464	1420	3.87
8	A₁	1274	1236	0.87
9	A₁	1185	1149	2.71
10	A₁	963	934	2.44
11	A₁	910	883	0.82
12	A₁	850	825	0.21
13	A₁	445	432	0.22
14	A₂	998	968	0.00
15	A₂	851	826	0.00
16	A₂	759	736	0.00
17	A₂	568	551	0.00
18	A₂	160	155	0.00
19	B₁	1011	980	0.00
20	B₁	989	959	0.51
21	B₁	771	748	0.61
22	B₁	654	634	51.17
23	B₁	519	504	30.50
24	B₁	290	282	0.00
25	B₂	3179	3083	34.93
26	B₂	3161	3067	17.88
27	B₂	3138	3044	5.36
28	B₂	1643	1594	9.61
29	B₂	1474	1430	2.14
30	B₂	1400	1358	0.01
31	B₂	1291	1253	0.03
32	B₂	1237	1200	1.68
33	B₂	975	946	4.68
34	B₂	902	875	1.45
35	B₂	418	406	0.27
36	B₂	21	21	19.55

Atom	y (Å)	z (Å)
C1	0.000	1.615
C2	1.267	1.025
C3	-1.267	1.025
C4	1.574	-0.379
C5	-1.574	-0.379
C6	0.728	-1.453
C7	-0.728	-1.453
H8	0.000	2.712
H9	2.123	1.702
H10	-2.123	1.702
H11	2.644	-0.615
H12	-2.644	-0.615
H13	1.194	-2.443
H14	-1.194	-2.443

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3974	1.3974	2.5404	2.5404	3.1539	3.1539	1.0963	2.1251	2.1251	3.4586	3.4586	4.2303	4.2303
C2	1.3974		2.5330	1.4370	3.1683	2.5362	3.1812	2.1093	1.0924	3.4569	2.1412	4.2400	3.4688	4.2520
C3	1.3974	2.5330		3.1683	1.4370	3.1812	2.5362	2.1093	3.4569	1.0924	4.2400	2.1412	4.2520	3.4688
C4	2.5404	1.4370	3.1683		3.1475	1.3675	2.5401	3.4681	2.1527	4.2427	1.0956	4.2240	2.0989	3.4524
C5	2.5404	3.1683	1.4370	3.1475		2.5401	1.3675	3.4681	4.2427	2.1527	4.2240	1.0956	3.4524	2.0989
C6	3.1539	2.5362	3.1812	1.3675	2.5401		1.4558	4.2281	3.4506	4.2532	2.0913	3.4743	1.0938	2.1614
C7	3.1539	3.1812	2.5362	2.5401	1.3675	1.4558		4.2281	4.2532	3.4506	3.4743	2.0913	2.1614	1.0938
H8	1.0963	2.1093	2.1093	3.4681	3.4681	4.2281	4.2281		2.3509	2.3509	4.2489	4.2489	5.2911	5.2911
H9	2.1251	1.0924	3.4569	2.1527	4.2427	3.4506	4.2532	2.3509		4.2466	2.3749	5.3003	4.2486	5.3092
H10	2.1251	3.4569	1.0924	4.2427	2.1527	4.2532	3.4506	2.3509	4.2466		5.3003	2.3749	5.3092	4.2486
H11	3.4586	2.1412	4.2400	1.0956	4.2240	2.0913	3.4743	4.2489	2.3749	5.3003		5.2873	2.3336	4.2506
H12	3.4586	4.2400	2.1412	4.2240	1.0956	3.4743	2.0913	4.2489	5.3003	2.3749	5.2873		4.2506	2.3336
H13	4.2303	3.4688	4.2520	2.0989	3.4524	1.0938	2.1614	5.2911	4.2486	5.3092	2.3336	4.2506		2.3872
H14	4.2303	4.2520	3.4688	3.4524	2.0989	2.1614	1.0938	5.2911	5.3092	4.2486	4.2506	2.3336	2.3872

Number	Element	Mulliken
1	C	0.062
2	C	-0.020
3	C	-0.020
4	C	0.046
5	C	0.046
6	C	0.010
7	C	0.010
8	H	-0.013
9	H	-0.025
10	H	-0.025
11	H	-0.015
12	H	-0.015
13	H	-0.020
14	H	-0.020

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

using model chemistry: B3LYPultrafine/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>	187.445
(<r²>)^1/2	13.691

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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