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	hartrees
Energy at 0K	-269.398982
Energy at 298.15K
HF Energy	-269.398982
Nuclear repulsion energy	257.733418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3196	3084	3.26
2	A₁	3183	3071	40.34
3	A₁	3149	3038	3.26
4	A₁	3142	3031	7.15
5	A₁	1618	1561	0.19
6	A₁	1549	1495	12.69
7	A₁	1512	1459	6.63
8	A₁	1342	1295	1.02
9	A₁	1209	1166	2.64
10	A₁	954	921	2.80
11	A₁	934	901	0.32
12	A₁	842	812	0.13
13	A₁	458	442	0.19
14	A₂	1010	975	0.00
15	A₂	851	821	0.00
16	A₂	766	740	0.00
17	A₂	569	549	0.00
18	A₂	156	151	0.00
19	B₁	1020	985	0.01
20	B₁	1001	966	0.59
21	B₁	775	748	0.83
22	B₁	657	634	81.72
23	B₁	524	505	53.28
24	B₁	287	277	0.00
25	B₂	3187	3075	30.82
26	B₂	3168	3056	17.82
27	B₂	3144	3034	5.79
28	B₂	1647	1589	10.03
29	B₂	1527	1474	4.45
30	B₂	1473	1422	0.00
31	B₂	1353	1306	0.03
32	B₂	1285	1240	1.34
33	B₂	972	937	4.84
34	B₂	925	893	0.53
35	B₂	430	415	0.24
36	B₂	68i	65i	17.36

Atom	y (Å)	z (Å)
C1	0.000	1.613
C2	1.263	1.023
C3	-1.263	1.023
C4	1.571	-0.380
C5	-1.571	-0.380
C6	0.728	-1.450
C7	-0.728	-1.450
H8	0.000	2.702
H9	2.116	1.694
H10	-2.116	1.694
H11	2.635	-0.609
H12	-2.635	-0.609
H13	1.186	-2.436
H14	-1.186	-2.436

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3940	1.3940	2.5373	2.5373	3.1484	3.1484	1.0891	2.1174	2.1174	3.4468	3.4468	4.2186	4.2186
C2	1.3940		2.5264	1.4363	3.1626	2.5307	3.1757	2.1007	1.0850	3.4450	2.1323	4.2263	3.4600	4.2382
C3	1.3940	2.5264		3.1626	1.4363	3.1757	2.5307	2.1007	3.4450	1.0850	4.2263	2.1323	4.2382	3.4600
C4	2.5373	1.4363	3.1626		3.1426	1.3626	2.5367	3.4588	2.1443	4.2304	1.0883	4.2126	2.0921	3.4393
C5	2.5373	3.1626	1.4363	3.1426		2.5367	1.3626	3.4588	4.2304	2.1443	4.2126	1.0883	3.4393	2.0921
C6	3.1484	2.5307	3.1757	1.3626	2.5367		1.4568	4.2154	3.4371	4.2401	2.0840	3.4671	1.0865	2.1529
C7	3.1484	3.1757	2.5307	2.5367	1.3626	1.4568		4.2154	4.2401	3.4371	3.4671	2.0840	2.1529	1.0865
H8	1.0891	2.1007	2.1007	3.4588	3.4588	4.2154	4.2154		2.3434	2.3434	4.2315	4.2315	5.2726	5.2726
H9	2.1174	1.0850	3.4450	2.1443	4.2304	3.4371	4.2401	2.3434		4.2316	2.3613	5.2799	4.2336	5.2876
H10	2.1174	3.4450	1.0850	4.2304	2.1443	4.2401	3.4371	2.3434	4.2316		5.2799	2.3613	5.2876	4.2336
H11	3.4468	2.1323	4.2263	1.0883	4.2126	2.0840	3.4671	4.2315	2.3613	5.2799		5.2702	2.3319	4.2350
H12	3.4468	4.2263	2.1323	4.2126	1.0883	3.4671	2.0840	4.2315	5.2799	2.3613	5.2702		4.2350	2.3319
H13	4.2186	3.4600	4.2382	2.0921	3.4393	1.0865	2.1529	5.2726	4.2336	5.2876	2.3319	4.2350		2.3713
H14	4.2186	4.2382	3.4600	3.4393	2.0921	2.1529	1.0865	5.2726	5.2876	4.2336	4.2350	2.3319	2.3713

Number	Element	Mulliken
1	C	-0.159
2	C	-0.215
3	C	-0.215
4	C	-0.170
5	C	-0.170
6	C	-0.195
7	C	-0.195
8	H	0.194
9	H	0.183
10	H	0.183
11	H	0.192
12	H	0.192
13	H	0.187
14	H	0.187

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

using model chemistry: B3LYP/3-21G

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>	186.421
(<r²>)^1/2	13.654

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

using model chemistry: B3LYP/3-21G

States and conformations

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