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	hartrees
Energy at 0K	-270.986402
Energy at 298.15K
HF Energy	-270.986402
Nuclear repulsion energy	258.672367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3179	3073	3.84
2	A₁	3167	3062	41.39
3	A₁	3136	3032	3.47
4	A₁	3128	3024	6.68
5	A₁	1614	1560	2.43
6	A₁	1544	1492	12.06
7	A₁	1479	1430	5.22
8	A₁	1289	1246	0.95
9	A₁	1188	1149	3.34
10	A₁	960	928	2.92
11	A₁	918	888	0.78
12	A₁	847	819	0.19
13	A₁	448	433	0.22
14	A₂	1000	967	0.00
15	A₂	851	822	0.00
16	A₂	761	736	0.00
17	A₂	569	550	0.00
18	A₂	155	150	0.00
19	B₁	1013	979	0.00
20	B₁	990	958	0.30
21	B₁	773	747	1.10
22	B₁	652	630	71.11
23	B₁	520	502	35.91
24	B₁	291	281	0.00
25	B₂	3171	3065	32.36
26	B₂	3153	3048	17.51
27	B₂	3130	3026	5.82
28	B₂	1640	1585	9.28
29	B₂	1490	1441	2.73
30	B₂	1423	1376	0.01
31	B₂	1309	1266	0.10
32	B₂	1246	1205	2.12
33	B₂	973	940	5.57
34	B₂	910	879	1.18
35	B₂	421	407	0.27
36	B₂	22	22	23.81

Atom	y (Å)	z (Å)
C1	0.000	1.607
C2	1.259	1.019
C3	-1.259	1.019
C4	1.565	-0.378
C5	-1.565	-0.378
C6	0.725	-1.445
C7	-0.725	-1.445
H8	0.000	2.692
H9	2.108	1.691
H10	-2.108	1.691
H11	2.625	-0.611
H12	-2.625	-0.611
H13	1.186	-2.425
H14	-1.186	-2.425

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3893	1.3893	2.5271	2.5271	3.1366	3.1366	1.0856	2.1093	2.1093	3.4361	3.4361	4.2026	4.2026
C2	1.3893		2.5183	1.4301	3.1509	2.5219	3.1638	2.0937	1.0818	3.4330	2.1268	4.2122	3.4454	4.2243
C3	1.3893	2.5183		3.1509	1.4301	3.1638	2.5219	2.0937	3.4330	1.0818	4.2122	2.1268	4.2243	3.4454
C4	2.5271	1.4301	3.1509		3.1304	1.3589	2.5265	3.4457	2.1380	4.2150	1.0849	4.1963	2.0825	3.4296
C5	2.5271	3.1509	1.4301	3.1304		2.5265	1.3589	3.4457	4.2150	2.1380	4.1963	1.0849	3.4296	2.0825
C6	3.1366	2.5219	3.1638	1.3589	2.5265		1.4493	4.2004	3.4272	4.2255	2.0750	3.4515	1.0832	2.1473
C7	3.1366	3.1638	2.5219	2.5265	1.3589	1.4493		4.2004	4.2255	3.4272	3.4515	2.0750	2.1473	1.0832
H8	1.0856	2.0937	2.0937	3.4457	3.4457	4.2004	4.2004		2.3335	2.3335	4.2191	4.2191	5.2530	5.2530
H9	2.1093	1.0818	3.4330	2.1380	4.2150	3.4272	4.2255	2.3335		4.2152	2.3592	5.2623	4.2177	5.2714
H10	2.1093	3.4330	1.0818	4.2150	2.1380	4.2255	3.4272	2.3335	4.2152		5.2623	2.3592	5.2714	4.2177
H11	3.4361	2.1268	4.2122	1.0849	4.1963	2.0750	3.4515	4.2191	2.3592	5.2623		5.2492	2.3152	4.2204
H12	3.4361	4.2122	2.1268	4.1963	1.0849	3.4515	2.0750	4.2191	5.2623	2.3592	5.2492		4.2204	2.3152
H13	4.2026	3.4454	4.2243	2.0825	3.4296	1.0832	2.1473	5.2530	4.2177	5.2714	2.3152	4.2204		2.3720
H14	4.2026	4.2243	3.4454	3.4296	2.0825	2.1473	1.0832	5.2530	5.2714	4.2177	4.2204	2.3152	2.3720

Number	Element	Mulliken
1	C	-0.053
2	C	-0.145
3	C	-0.145
4	C	-0.071
5	C	-0.071
6	C	-0.112
7	C	-0.112
8	H	0.105
9	H	0.096
10	H	0.096
11	H	0.104
12	H	0.104
13	H	0.101
14	H	0.101

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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>	185.696
(<r²>)^1/2	13.627

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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