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	hartrees
Energy at 0K	-270.543107
Energy at 298.15K
HF Energy	-270.543107
Nuclear repulsion energy	256.034198

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3125	3107	3.59
2	A₁	3113	3095	36.32
3	A₁	3081	3063	3.17
4	A₁	3073	3056	7.22
5	A₁	1600	1591	5.71
6	A₁	1501	1492	10.33
7	A₁	1415	1407	3.56
8	A₁	1232	1225	0.73
9	A₁	1156	1150	2.19
10	A₁	947	941	2.75
11	A₁	883	878	0.59
12	A₁	838	834	0.25
13	A₁	431	429	0.19
14	A₂	955	949	0.00
15	A₂	820	815	0.00
16	A₂	732	728	0.00
17	A₂	548	545	0.00
18	A₂	151	150	0.00
19	B₁	969	964	0.00
20	B₁	948	942	0.47
21	B₁	743	739	0.48
22	B₁	633	629	49.31
23	B₁	497	494	32.82
24	B₁	278	276	0.00
25	B₂	3117	3099	27.27
26	B₂	3099	3081	16.82
27	B₂	3075	3057	6.48
28	B₂	1599	1590	8.37
29	B₂	1425	1417	1.70
30	B₂	1348	1340	0.00
31	B₂	1246	1239	0.12
32	B₂	1201	1194	1.31
33	B₂	961	955	6.29
34	B₂	880	875	2.12
35	B₂	405	402	0.27
36	B₂	18i	18i	35.49

Atom	y (Å)	z (Å)
C1	0.000	1.620
C2	1.272	1.028
C3	-1.272	1.028
C4	1.580	-0.378
C5	-1.580	-0.378
C6	0.728	-1.460
C7	-0.728	-1.460
H8	0.000	2.724
H9	2.134	1.711
H10	-2.134	1.711
H11	2.657	-0.617
H12	-2.657	-0.617
H13	1.199	-2.456
H14	-1.199	-2.456

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4035	1.4035	2.5474	2.5474	3.1654	3.1654	1.1041	2.1364	2.1364	3.4735	3.4735	4.2489	4.2489
C2	1.4035		2.5447	1.4392	3.1797	2.5469	3.1927	2.1206	1.0999	3.4746	2.1502	4.2596	3.4845	4.2714
C3	1.4035	2.5447		3.1797	1.4392	3.1927	2.5469	2.1206	3.4746	1.0999	4.2596	2.1502	4.2714	3.4845
C4	2.5474	1.4392	3.1797		3.1592	1.3768	2.5490	3.4815	2.1615	4.2613	1.1033	4.2430	2.1122	3.4697
C5	2.5474	3.1797	1.4392	3.1592		2.5490	1.3768	3.4815	4.2613	2.1615	4.2430	1.1033	3.4697	2.1122
C6	3.1654	2.5469	3.1927	1.3768	2.5490		1.4567	4.2475	3.4689	4.2722	2.1044	3.4883	1.1014	2.1695
C7	3.1654	3.1927	2.5469	2.5490	1.3768	1.4567		4.2475	4.2722	3.4689	3.4883	2.1044	2.1695	1.1014
H8	1.1041	2.1206	2.1206	3.4815	3.4815	4.2475	4.2475		2.3629	2.3629	4.2691	4.2691	5.3172	5.3172
H9	2.1364	1.0999	3.4746	2.1615	4.2613	3.4689	4.2722	2.3629		4.2689	2.3862	5.3269	4.2704	5.3362
H10	2.1364	3.4746	1.0999	4.2613	2.1615	4.2722	3.4689	2.3629	4.2689		5.3269	2.3862	5.3362	4.2704
H11	3.4735	2.1502	4.2596	1.1033	4.2430	2.1044	3.4883	4.2691	2.3862	5.3269		5.3132	2.3460	4.2716
H12	3.4735	4.2596	2.1502	4.2430	1.1033	3.4883	2.1044	4.2691	5.3269	2.3862	5.3132		4.2716	2.3460
H13	4.2489	3.4845	4.2714	2.1122	3.4697	1.1014	2.1695	5.3172	4.2704	5.3362	2.3460	4.2716		2.3984
H14	4.2489	4.2714	3.4845	3.4697	2.1122	2.1695	1.1014	5.3172	5.3362	4.2704	4.2716	2.3460	2.3984

Number	Element	Mulliken
1	C	0.048
2	C	-0.029
3	C	-0.029
4	C	0.034
5	C	0.034
6	C	-0.001
7	C	-0.001
8	H	-0.002
9	H	-0.014
10	H	-0.014
11	H	-0.004
12	H	-0.004
13	H	-0.009
14	H	-0.009

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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>	188.691
(<r²>)^1/2	13.736

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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