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	hartrees
Energy at 0K	-270.831570
Energy at 298.15K
HF Energy	-270.831570
Nuclear repulsion energy	259.519438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3216	3077	3.68
2	A₁	3204	3066	33.94
3	A₁	3172	3035	3.36
4	A₁	3165	3029	6.24
5	A₁	1647	1576	3.98
6	A₁	1557	1490	12.03
7	A₁	1481	1418	6.15
8	A₁	1289	1234	0.97
9	A₁	1197	1146	2.73
10	A₁	976	934	3.32
11	A₁	915	876	0.69
12	A₁	858	821	0.27
13	A₁	437	419	0.24
14	A₂	999	956	0.00
15	A₂	850	814	0.00
16	A₂	762	729	0.00
17	A₂	561	537	0.00
18	A₂	144	138	0.00
19	B₁	1015	971	0.00
20	B₁	990	947	0.36
21	B₁	774	741	1.29
22	B₁	650	622	83.99
23	B₁	513	491	38.90
24	B₁	286	274	0.00
25	B₂	3208	3070	25.23
26	B₂	3190	3052	16.01
27	B₂	3166	3030	5.84
28	B₂	1663	1591	9.63
29	B₂	1491	1427	2.93
30	B₂	1417	1356	0.01
31	B₂	1308	1252	0.20
32	B₂	1252	1199	1.52
33	B₂	987	944	7.54
34	B₂	904	865	1.60
35	B₂	412	394	0.36
36	B₂	157i	151i	38.37

Atom	y (Å)	z (Å)
C1	0.000	1.600
C2	1.255	1.016
C3	-1.255	1.016
C4	1.559	-0.376
C5	-1.559	-0.376
C6	0.721	-1.440
C7	-0.721	-1.440
H8	0.000	2.685
H9	2.103	1.687
H10	-2.103	1.687
H11	2.618	-0.610
H12	-2.618	-0.610
H13	1.183	-2.419
H14	-1.183	-2.419

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3844	1.3844	2.5169	2.5169	3.1246	3.1246	1.0850	2.1046	2.1046	3.4261	3.4261	4.1898	4.1898
C2	1.3844		2.5102	1.4245	3.1395	2.5133	3.1525	2.0884	1.0811	3.4243	2.1216	4.2004	3.4358	4.2125
C3	1.3844	2.5102		3.1395	1.4245	3.1525	2.5133	2.0884	3.4243	1.0811	4.2004	2.1216	4.2125	3.4358
C4	2.5169	1.4245	3.1395		3.1182	1.3544	2.5166	3.4351	2.1331	4.2029	1.0843	4.1833	2.0776	3.4199
C5	2.5169	3.1395	1.4245	3.1182		2.5166	1.3544	3.4351	4.2029	2.1331	4.1833	1.0843	3.4199	2.0776
C6	3.1246	2.5133	3.1525	1.3544	2.5166		1.4427	4.1878	3.4185	4.2135	2.0699	3.4406	1.0825	2.1416
C7	3.1246	3.1525	2.5133	2.5166	1.3544	1.4427		4.1878	4.2135	3.4185	3.4406	2.0699	2.1416	1.0825
H8	1.0850	2.0884	2.0884	3.4351	3.4351	4.1878	4.1878		2.3277	2.3277	4.2086	4.2086	5.2396	5.2396
H9	2.1046	1.0811	3.4243	2.1331	4.2029	3.4185	4.2135	2.3277		4.2056	2.3542	5.2498	4.2077	5.2591
H10	2.1046	3.4243	1.0811	4.2029	2.1331	4.2135	3.4185	2.3277	4.2056		5.2498	2.3542	5.2591	4.2077
H11	3.4261	2.1216	4.2004	1.0843	4.1833	2.0699	3.4406	4.2086	2.3542	5.2498		5.2353	2.3085	4.2094
H12	3.4261	4.2004	2.1216	4.1833	1.0843	3.4406	2.0699	4.2086	5.2498	2.3542	5.2353		4.2094	2.3085
H13	4.1898	3.4358	4.2125	2.0776	3.4199	1.0825	2.1416	5.2396	4.2077	5.2591	2.3085	4.2094		2.3666
H14	4.1898	4.2125	3.4358	3.4199	2.0776	2.1416	1.0825	5.2396	5.2591	4.2077	4.2094	2.3085	2.3666

Number	Element	Mulliken
1	C	-0.109
2	C	-0.138
3	C	-0.138
4	C	-0.112
5	C	-0.112
6	C	-0.123
7	C	-0.123
8	H	0.120
9	H	0.124
10	H	0.124
11	H	0.121
12	H	0.121
13	H	0.123
14	H	0.123

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

using model chemistry: B1B95/TZVP

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>	184.391
(<r²>)^1/2	13.579

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

using model chemistry: B1B95/TZVP

States and conformations

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