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	hartrees
Energy at 0K	-43.630555
Energy at 298.15K
HF Energy	-43.630555
Nuclear repulsion energy	129.188987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	3080	1.62
2	A₁	3147	3066	99.52
3	A₁	3113	3034	6.21
4	A₁	3104	3025	5.91
5	A₁	1606	1565	3.95
6	A₁	1529	1490	11.41
7	A₁	1478	1440	5.69
8	A₁	1290	1257	1.25
9	A₁	1186	1156	2.45
10	A₁	941	917	3.53
11	A₁	909	886	0.76
12	A₁	824	803	0.08
13	A₁	443	432	0.22
14	A₂	1070	1043	0.00
15	A₂	902	879	0.00
16	A₂	806	785	0.00
17	A₂	586	571	0.00
18	A₂	174	169	0.00
19	B₁	1062	1035	0.99
20	B₁	1048	1022	0.05
21	B₁	812	792	0.46
22	B₁	672	654	104.50
23	B₁	552	537	36.04
24	B₁	298	290	0.00
25	B₂	3148	3068	88.60
26	B₂	3130	3050	21.88
27	B₂	3104	3025	4.12
28	B₂	1610	1569	9.01
29	B₂	1486	1448	4.10
30	B₂	1424	1388	0.02
31	B₂	1304	1271	0.07
32	B₂	1244	1213	1.74
33	B₂	952	928	4.49
34	B₂	903	880	0.92
35	B₂	418	407	0.24
36	B₂	96i	93i	3.49

Atom	y (Å)	z (Å)
C1	0.000	1.635
C2	1.281	1.036
C3	-1.281	1.036
C4	1.593	-0.384
C5	-1.593	-0.384
C6	0.737	-1.470
C7	-0.737	-1.470
H8	0.000	2.728
H9	2.136	1.711
H10	-2.136	1.711
H11	2.660	-0.617
H12	-2.660	-0.617
H13	1.199	-2.458
H14	-1.199	-2.458

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4143	1.4143	2.5721	2.5721	3.1920	3.1920	1.0926	2.1375	2.1375	3.4856	3.4856	4.2655	4.2655
C2	1.4143		2.5623	1.4541	3.2060	2.5651	3.2180	2.1221	1.0894	3.4833	2.1529	4.2738	3.4954	4.2850
C3	1.4143	2.5623		3.2060	1.4541	3.2180	2.5651	2.1221	3.4833	1.0894	4.2738	2.1529	4.2850	3.4954
C4	2.5721	1.4541	3.2060		3.1862	1.3834	2.5707	3.4960	2.1644	4.2776	1.0920	4.2594	2.1114	3.4781
C5	2.5721	3.2060	1.4541	3.1862		2.5707	1.3834	3.4960	4.2776	2.1644	4.2594	1.0920	3.4781	2.1114
C6	3.1920	2.5651	3.2180	1.3834	2.5707		1.4735	4.2626	3.4758	4.2868	2.1039	3.5021	1.0905	2.1730
C7	3.1920	3.2180	2.5651	2.5707	1.3834	1.4735		4.2626	4.2868	3.4758	3.5021	2.1039	2.1730	1.0905
H8	1.0926	2.1221	2.1221	3.4960	3.4960	4.2626	4.2626		2.3658	2.3658	4.2738	4.2738	5.3229	5.3229
H9	2.1375	1.0894	3.4833	2.1644	4.2776	3.4758	4.2868	2.3658		4.2724	2.3867	5.3314	4.2735	5.3391
H10	2.1375	3.4833	1.0894	4.2776	2.1644	4.2868	3.4758	2.3658	4.2724		5.3314	2.3867	5.3391	4.2735
H11	3.4856	2.1529	4.2738	1.0920	4.2594	2.1039	3.5021	4.2738	2.3867	5.3314		5.3197	2.3502	4.2753
H12	3.4856	4.2738	2.1529	4.2594	1.0920	3.5021	2.1039	4.2738	5.3314	2.3867	5.3197		4.2753	2.3502
H13	4.2655	3.4954	4.2850	2.1114	3.4781	1.0905	2.1730	5.3229	4.2735	5.3391	2.3502	4.2753		2.3976
H14	4.2655	4.2850	3.4954	3.4781	2.1114	2.1730	1.0905	5.3229	5.3391	4.2735	4.2753	2.3502	2.3976

Number	Element	Mulliken
1	C	-0.081
2	C	-0.166
3	C	-0.166
4	C	-0.099
5	C	-0.099
6	C	-0.139
7	C	-0.139
8	H	0.127
9	H	0.126
10	H	0.126
11	H	0.128
12	H	0.128
13	H	0.127
14	H	0.127

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

using model chemistry: B3LYP/CEP-121G

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>	153.105
(<r²>)^1/2	12.374

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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