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	hartrees
Energy at 0K	-270.554823
Energy at 298.15K
HF Energy	-270.554823
Nuclear repulsion energy	258.168052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3226	3066	4.12
2	A₁	3214	3054	43.90
3	A₁	3183	3025	3.49
4	A₁	3176	3018	7.94
5	A₁	1667	1584	2.75
6	A₁	1571	1493	10.72
7	A₁	1492	1418	4.81
8	A₁	1296	1232	0.93
9	A₁	1205	1145	2.12
10	A₁	980	931	1.93
11	A₁	918	872	0.82
12	A₁	863	820	0.23
13	A₁	445	423	0.25
14	A₂	998	948	0.00
15	A₂	847	805	0.00
16	A₂	758	721	0.00
17	A₂	567	539	0.00
18	A₂	155	147	0.00
19	B₁	1012	962	0.00
20	B₁	987	938	0.42
21	B₁	772	734	1.04
22	B₁	655	622	64.30
23	B₁	515	489	40.15
24	B₁	288	274	0.00
25	B₂	3218	3058	34.35
26	B₂	3200	3041	20.26
27	B₂	3177	3019	5.62
28	B₂	1675	1592	9.20
29	B₂	1502	1428	3.27
30	B₂	1423	1352	0.01
31	B₂	1314	1249	0.00
32	B₂	1259	1197	1.32
33	B₂	992	943	3.34
34	B₂	908	863	1.41
35	B₂	417	396	0.29
36	B₂	72i	69i	8.99

Atom	y (Å)	z (Å)
C1	0.000	1.609
C2	1.262	1.021
C3	-1.262	1.021
C4	1.567	-0.378
C5	-1.567	-0.378
C6	0.725	-1.448
C7	-0.725	-1.448
H8	0.000	2.699
H9	2.114	1.695
H10	-2.114	1.695
H11	2.631	-0.612
H12	-2.631	-0.612
H13	1.189	-2.432
H14	-1.189	-2.432

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3920	1.3920	2.5304	2.5304	3.1413	3.1413	1.0903	2.1156	2.1156	3.4435	3.4435	4.2119	4.2119
C2	1.3920		2.5235	1.4316	3.1560	2.5261	3.1689	2.0996	1.0865	3.4422	2.1316	4.2219	3.4536	4.2339
C3	1.3920	2.5235		3.1560	1.4316	3.1689	2.5261	2.0996	3.4422	1.0865	4.2219	2.1316	4.2339	3.4536
C4	2.5304	1.4316	3.1560		3.1349	1.3616	2.5302	3.4530	2.1434	4.2246	1.0896	4.2054	2.0889	3.4374
C5	2.5304	3.1560	1.4316	3.1349		2.5302	1.3616	3.4530	4.2246	2.1434	4.2054	1.0896	3.4374	2.0889
C6	3.1413	2.5261	3.1689	1.3616	2.5302		1.4507	4.2097	3.4356	4.2352	2.0811	3.4591	1.0879	2.1522
C7	3.1413	3.1689	2.5261	2.5302	1.3616	1.4507		4.2097	4.2352	3.4356	3.4591	2.0811	2.1522	1.0879
H8	1.0903	2.0996	2.0996	3.4530	3.4530	4.2097	4.2097		2.3402	2.3402	4.2296	4.2296	5.2669	5.2669
H9	2.1156	1.0865	3.4422	2.1434	4.2246	3.4356	4.2352	2.3402		4.2277	2.3646	5.2765	4.2293	5.2856
H10	2.1156	3.4422	1.0865	4.2246	2.1434	4.2352	3.4356	2.3402	4.2277		5.2765	2.3646	5.2856	4.2293
H11	3.4435	2.1316	4.2219	1.0896	4.2054	2.0811	3.4591	4.2296	2.3646	5.2765		5.2628	2.3222	4.2312
H12	3.4435	4.2219	2.1316	4.2054	1.0896	3.4591	2.0811	4.2296	5.2765	2.3646	5.2628		4.2312	2.3222
H13	4.2119	3.4536	4.2339	2.0889	3.4374	1.0879	2.1522	5.2669	4.2293	5.2856	2.3222	4.2312		2.3772
H14	4.2119	4.2339	3.4536	3.4374	2.0889	2.1522	1.0879	5.2669	5.2856	4.2293	4.2312	2.3222	2.3772

Number	Element	Mulliken
1	C	-0.127
2	C	-0.203
3	C	-0.203
4	C	-0.142
5	C	-0.142
6	C	-0.176
7	C	-0.176
8	H	0.170
9	H	0.164
10	H	0.164
11	H	0.169
12	H	0.169
13	H	0.166
14	H	0.166

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>	185.485
(<r²>)^1/2	13.619

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)