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	hartrees
Energy at 0K	-270.746873
Energy at 298.15K
HF Energy	-270.746873
Nuclear repulsion energy	258.675583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3230	3067	5.02
2	A₁	3218	3055	46.07
3	A₁	3187	3025	3.59
4	A₁	3179	3018	8.93
5	A₁	1669	1585	2.93
6	A₁	1574	1494	11.19
7	A₁	1495	1419	4.35
8	A₁	1296	1230	0.88
9	A₁	1206	1145	2.56
10	A₁	984	934	1.74
11	A₁	914	868	0.68
12	A₁	862	819	0.31
13	A₁	438	416	0.25
14	A₂	1001	951	0.00
15	A₂	850	807	0.00
16	A₂	759	721	0.00
17	A₂	568	539	0.00
18	A₂	152	144	0.00
19	B₁	1017	965	0.00
20	B₁	992	941	0.57
21	B₁	774	735	0.85
22	B₁	656	623	59.41
23	B₁	516	490	39.60
24	B₁	287	273	0.00
25	B₂	3223	3059	34.97
26	B₂	3204	3041	21.74
27	B₂	3181	3020	6.75
28	B₂	1682	1597	9.53
29	B₂	1505	1428	2.08
30	B₂	1423	1351	0.01
31	B₂	1313	1247	0.07
32	B₂	1261	1197	1.38
33	B₂	995	944	4.62
34	B₂	904	858	1.82
35	B₂	412	391	0.35
36	B₂	161i	153i	31.15

Atom	y (Å)	z (Å)
C1	0.000	1.605
C2	1.260	1.019
C3	-1.260	1.019
C4	1.564	-0.377
C5	-1.564	-0.377
C6	0.723	-1.445
C7	-0.723	-1.445
H8	0.000	2.693
H9	2.110	1.692
H10	-2.110	1.692
H11	2.626	-0.611
H12	-2.626	-0.611
H13	1.186	-2.427
H14	-1.186	-2.427

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3891	1.3891	2.5248	2.5248	3.1350	3.1350	1.0880	2.1116	2.1116	3.4363	3.4363	4.2032	4.2032
C2	1.3891		2.5190	1.4289	3.1499	2.5221	3.1632	2.0949	1.0842	3.4358	2.1275	4.2137	3.4473	4.2260
C3	1.3891	2.5190		3.1499	1.4289	3.1632	2.5221	2.0949	3.4358	1.0842	4.2137	2.1275	4.2260	3.4473
C4	2.5248	1.4289	3.1499		3.1283	1.3595	2.5248	3.4455	2.1394	4.2163	1.0873	4.1966	2.0851	3.4305
C5	2.5248	3.1499	1.4289	3.1283		2.5248	1.3595	3.4455	4.2163	2.1394	4.1966	1.0873	3.4305	2.0851
C6	3.1350	2.5221	3.1632	1.3595	2.5248		1.4469	4.2011	3.4297	4.2271	2.0770	3.4515	1.0856	2.1472
C7	3.1350	3.1632	2.5221	2.5248	1.3595	1.4469		4.2011	4.2271	3.4297	3.4515	2.0770	2.1472	1.0856
H8	1.0880	2.0949	2.0949	3.4455	3.4455	4.2011	4.2011		2.3354	2.3354	4.2209	4.2209	5.2560	5.2560
H9	2.1116	1.0842	3.4358	2.1394	4.2163	3.4297	4.2271	2.3354		4.2196	2.3604	5.2661	4.2214	5.2754
H10	2.1116	3.4358	1.0842	4.2163	2.1394	4.2271	3.4297	2.3354	4.2196		5.2661	2.3604	5.2754	4.2214
H11	3.4363	2.1275	4.2137	1.0873	4.1966	2.0770	3.4515	4.2209	2.3604	5.2661		5.2517	2.3173	4.2223
H12	3.4363	4.2137	2.1275	4.1966	1.0873	3.4515	2.0770	4.2209	5.2661	2.3604	5.2517		4.2223	2.3173
H13	4.2032	3.4473	4.2260	2.0851	3.4305	1.0856	2.1472	5.2560	4.2214	5.2754	2.3173	4.2223		2.3721
H14	4.2032	4.2260	3.4473	3.4305	2.0851	2.1472	1.0856	5.2560	5.2754	4.2214	4.2223	2.3173	2.3721

Number	Element	Mulliken
1	C	-0.115
2	C	-0.193
3	C	-0.193
4	C	-0.129
5	C	-0.129
6	C	-0.164
7	C	-0.164
8	H	0.159
9	H	0.151
10	H	0.151
11	H	0.158
12	H	0.158
13	H	0.155
14	H	0.155

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

using model chemistry: B1B95/6-31G*

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>	184.827
(<r²>)^1/2	13.595

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

using model chemistry: B1B95/6-31G*

States and conformations

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