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	hartrees
Energy at 0K	-270.405901
Energy at 298.15K
HF Energy	-270.205217
Nuclear repulsion energy	256.829925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3216	3216	5.02
2	A₁	3202	3202	64.61
3	A₁	3169	3169	4.26
4	A₁	3161	3161	8.83
5	A₁	1641	1641	1.01
6	A₁	1577	1577	12.60
7	A₁	1522	1522	4.46
8	A₁	1334	1334	0.95
9	A₁	1228	1228	3.26
10	A₁	985	985	2.05
11	A₁	941	941	0.64
12	A₁	860	860	0.12
13	A₁	458	458	0.23
14	A₂	996	996	0.00
15	A₂	857	857	0.00
16	A₂	765	765	0.00
17	A₂	566	566	0.00
18	A₂	155	155	0.00
19	B₁	1022	1022	0.00
20	B₁	990	990	0.55
21	B₁	781	781	1.40
22	B₁	663	663	79.68
23	B₁	515	515	42.29
24	B₁	289	289	0.01
25	B₂	3206	3206	52.12
26	B₂	3186	3186	24.91
27	B₂	3162	3162	4.88
28	B₂	1718	1718	3.76
29	B₂	1530	1530	3.27
30	B₂	1470	1470	0.01
31	B₂	1346	1346	0.03
32	B₂	1306	1306	0.05
33	B₂	983	983	4.55
34	B₂	935	935	0.73
35	B₂	431	431	0.45
36	B₂	552i	552i	11.00

Atom	y (Å)	z (Å)
C1	0.000	1.619
C2	1.268	1.028
C3	-1.268	1.028
C4	1.577	-0.381
C5	-1.577	-0.381
C6	0.728	-1.457
C7	-0.728	-1.457
H8	0.000	2.709
H9	2.121	1.701
H10	-2.121	1.701
H11	2.641	-0.613
H12	-2.641	-0.613
H13	1.189	-2.442
H14	-1.189	-2.442

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3994	1.3994	2.5472	2.5472	3.1615	3.1615	1.0898	2.1225	2.1225	3.4585	3.4585	4.2320	4.2320
C2	1.3994		2.5365	1.4423	3.1751	2.5433	3.1875	2.1059	1.0860	3.4553	2.1399	4.2400	3.4711	4.2519
C3	1.3994	2.5365		3.1751	1.4423	3.1875	2.5433	2.1059	3.4553	1.0860	4.2400	2.1399	4.2519	3.4711
C4	2.5472	1.4423	3.1751		3.1545	1.3713	2.5439	3.4693	2.1511	4.2437	1.0890	4.2248	2.0977	3.4497
C5	2.5472	3.1751	1.4423	3.1545		2.5439	1.3713	3.4693	4.2437	2.1511	4.2248	1.0890	3.4497	2.0977
C6	3.1615	2.5433	3.1875	1.3713	2.5439		1.4554	4.2295	3.4514	4.2528	2.0912	3.4729	1.0875	2.1548
C7	3.1615	3.1875	2.5433	2.5439	1.3713	1.4554		4.2295	4.2528	3.4514	3.4729	2.0912	2.1548	1.0875
H8	1.0898	2.1059	2.1059	3.4693	3.4693	4.2295	4.2295		2.3486	2.3486	4.2445	4.2445	5.2868	5.2868
H9	2.1225	1.0860	3.4553	2.1511	4.2437	3.4514	4.2528	2.3486		4.2420	2.3717	5.2945	4.2462	5.3025
H10	2.1225	3.4553	1.0860	4.2437	2.1511	4.2528	3.4514	2.3486	4.2420		5.2945	2.3717	5.3025	4.2462
H11	3.4585	2.1399	4.2400	1.0890	4.2248	2.0912	3.4729	4.2445	2.3717	5.2945		5.2823	2.3353	4.2441
H12	3.4585	4.2400	2.1399	4.2248	1.0890	3.4729	2.0912	4.2445	5.2945	2.3717	5.2823		4.2441	2.3353
H13	4.2320	3.4711	4.2519	2.0977	3.4497	1.0875	2.1548	5.2868	4.2462	5.3025	2.3353	4.2441		2.3776
H14	4.2320	4.2519	3.4711	3.4497	2.0977	2.1548	1.0875	5.2868	5.3025	4.2462	4.2441	2.3353	2.3776

Number	Element	Mulliken
1	C	-0.096
2	C	-0.164
3	C	-0.164
4	C	-0.109
5	C	-0.109
6	C	-0.139
7	C	-0.139
8	H	0.136
9	H	0.127
10	H	0.127
11	H	0.134
12	H	0.134
13	H	0.130
14	H	0.130

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

using model chemistry: B2PLYP/6-31G

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>	187.817
(<r²>)^1/2	13.705

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

using model chemistry: B2PLYP/6-31G

States and conformations

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