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	hartrees
Energy at 0K	-270.496174
Energy at 298.15K
HF Energy	-270.496174
Nuclear repulsion energy	257.740873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3231	3088	3.07
2	A₁	3217	3075	54.50
3	A₁	3183	3043	4.05
4	A₁	3176	3036	7.36
5	A₁	1677	1603	2.96
6	A₁	1580	1510	11.81
7	A₁	1514	1447	6.09
8	A₁	1325	1267	0.93
9	A₁	1227	1173	1.84
10	A₁	985	941	2.43
11	A₁	939	898	0.75
12	A₁	868	829	0.12
13	A₁	457	437	0.24
14	A₂	1030	985	0.00
15	A₂	877	838	0.00
16	A₂	787	752	0.00
17	A₂	575	550	0.00
18	A₂	161	154	0.00
19	B₁	1037	991	0.02
20	B₁	1019	974	0.58
21	B₁	796	761	0.93
22	B₁	667	638	92.85
23	B₁	533	509	45.41
24	B₁	292	279	0.00
25	B₂	3220	3078	44.03
26	B₂	3201	3060	20.91
27	B₂	3177	3037	4.98
28	B₂	1677	1603	9.68
29	B₂	1524	1457	4.80
30	B₂	1459	1395	0.01
31	B₂	1337	1278	0.04
32	B₂	1283	1227	1.11
33	B₂	997	953	3.81
34	B₂	932	891	1.00
35	B₂	429	410	0.27
36	B₂	72i	69i	7.95

Atom	y (Å)	z (Å)
C1	0.000	1.613
C2	1.264	1.022
C3	-1.264	1.022
C4	1.571	-0.378
C5	-1.571	-0.378
C6	0.726	-1.451
C7	-0.726	-1.451
H8	0.000	2.702
H9	2.116	1.695
H10	-2.116	1.695
H11	2.635	-0.611
H12	-2.635	-0.611
H13	1.187	-2.435
H14	-1.187	-2.435

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3951	1.3951	2.5362	2.5362	3.1483	3.1483	1.0897	2.1180	2.1180	3.4478	3.4478	4.2187	4.2187
C2	1.3951		2.5279	1.4336	3.1621	2.5306	3.1742	2.1026	1.0860	3.4467	2.1322	4.2271	3.4586	4.2382
C3	1.3951	2.5279		3.1621	1.4336	3.1742	2.5306	2.1026	3.4467	1.0860	4.2271	2.1322	4.2382	3.4586
C4	2.5362	1.4336	3.1621		3.1424	1.3654	2.5354	3.4581	2.1437	4.2304	1.0890	4.2127	2.0930	3.4409
C5	2.5362	3.1621	1.4336	3.1424		2.5354	1.3654	3.4581	4.2304	2.1437	4.2127	1.0890	3.4409	2.0930
C6	3.1483	2.5306	3.1742	1.3654	2.5354		1.4524	4.2161	3.4392	4.2398	2.0855	3.4647	1.0873	2.1517
C7	3.1483	3.1742	2.5306	2.5354	1.3654	1.4524		4.2161	4.2398	3.4392	3.4647	2.0855	2.1517	1.0873
H8	1.0897	2.1026	2.1026	3.4581	3.4581	4.2161	4.2161		2.3439	2.3439	4.2333	4.2333	5.2733	5.2733
H9	2.1180	1.0860	3.4467	2.1437	4.2304	3.4392	4.2398	2.3439		4.2328	2.3634	5.2814	4.2339	5.2890
H10	2.1180	3.4467	1.0860	4.2304	2.1437	4.2398	3.4392	2.3439	4.2328		5.2814	2.3634	5.2890	4.2339
H11	3.4478	2.1322	4.2271	1.0890	4.2127	2.0855	3.4647	4.2333	2.3634	5.2814		5.2702	2.3297	4.2353
H12	3.4478	4.2271	2.1322	4.2127	1.0890	3.4647	2.0855	4.2333	5.2814	2.3634	5.2702		4.2353	2.3297
H13	4.2187	3.4586	4.2382	2.0930	3.4409	1.0873	2.1517	5.2733	4.2339	5.2890	2.3297	4.2353		2.3738
H14	4.2187	4.2382	3.4586	3.4409	2.0930	2.1517	1.0873	5.2733	5.2890	4.2339	4.2353	2.3297	2.3738

Number	Element	Mulliken
1	C	-0.132
2	C	-0.185
3	C	-0.185
4	C	-0.143
5	C	-0.143
6	C	-0.167
7	C	-0.167
8	H	0.164
9	H	0.156
10	H	0.156
11	H	0.163
12	H	0.163
13	H	0.159
14	H	0.159

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

using model chemistry: PBE1PBE/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>	186.182
(<r²>)^1/2	13.645

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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