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	hartrees
Energy at 0K	-270.910697
Energy at 298.15K
HF Energy	-270.910697
Nuclear repulsion energy	259.232607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3206	3075	3.26
2	A₁	3195	3065	35.30
3	A₁	3164	3035	3.19
4	A₁	3156	3028	5.42
5	A₁	1643	1576	3.30
6	A₁	1555	1492	10.89
7	A₁	1479	1419	5.83
8	A₁	1286	1233	0.82
9	A₁	1194	1145	2.70
10	A₁	971	931	2.77
11	A₁	918	880	0.90
12	A₁	857	822	0.21
13	A₁	444	426	0.25
14	A₂	1006	965	0.00
15	A₂	855	820	0.00
16	A₂	767	736	0.00
17	A₂	570	547	0.00
18	A₂	151	144	0.00
19	B₁	1019	977	0.00
20	B₁	996	955	0.25
21	B₁	776	744	0.99
22	B₁	652	626	73.50
23	B₁	518	497	37.11
24	B₁	290	278	0.00
25	B₂	3199	3068	28.00
26	B₂	3181	3051	15.47
27	B₂	3158	3029	4.28
28	B₂	1656	1588	8.84
29	B₂	1489	1428	3.68
30	B₂	1417	1359	0.01
31	B₂	1306	1253	0.05
32	B₂	1248	1197	1.81
33	B₂	983	942	4.62
34	B₂	909	872	1.36
35	B₂	416	399	0.29
36	B₂	70i	67i	11.89

Atom	y (Å)	z (Å)
C1	0.000	1.603
C2	1.256	1.017
C3	-1.256	1.017
C4	1.561	-0.377
C5	-1.561	-0.377
C6	0.723	-1.441
C7	-0.723	-1.441
H8	0.000	2.688
H9	2.104	1.688
H10	-2.104	1.688
H11	2.620	-0.611
H12	-2.620	-0.611
H13	1.185	-2.421
H14	-1.185	-2.421

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3860	1.3860	2.5209	2.5209	3.1286	3.1286	1.0856	2.1060	2.1060	3.4304	3.4304	4.1945	4.1945
C2	1.3860		2.5123	1.4264	3.1431	2.5153	3.1558	2.0908	1.0818	3.4269	2.1241	4.2046	3.4384	4.2164
C3	1.3860	2.5123		3.1431	1.4264	3.1558	2.5153	2.0908	3.4269	1.0818	4.2046	2.1241	4.2164	3.4384
C4	2.5209	1.4264	3.1431		3.1225	1.3552	2.5201	3.4395	2.1352	4.2072	1.0849	4.1883	2.0786	3.4239
C5	2.5209	3.1431	1.4264	3.1225		2.5201	1.3552	3.4395	4.2072	2.1352	4.1883	1.0849	3.4239	2.0786
C6	3.1286	2.5153	3.1558	1.3552	2.5201		1.4458	4.1924	3.4211	4.2176	2.0712	3.4449	1.0832	2.1449
C7	3.1286	3.1558	2.5153	2.5201	1.3552	1.4458		4.1924	4.2176	3.4211	3.4449	2.0712	2.1449	1.0832
H8	1.0856	2.0908	2.0908	3.4395	3.4395	4.1924	4.1924		2.3297	2.3297	4.2134	4.2134	5.2448	5.2448
H9	2.1060	1.0818	3.4269	2.1352	4.2072	3.4211	4.2176	2.3297		4.2086	2.3568	5.2547	4.2108	5.2638
H10	2.1060	3.4269	1.0818	4.2072	2.1352	4.2176	3.4211	2.3297	4.2086		5.2547	2.3568	5.2638	4.2108
H11	3.4304	2.1241	4.2046	1.0849	4.1883	2.0712	3.4449	4.2134	2.3568	5.2547		5.2409	2.3096	4.2141
H12	3.4304	4.2046	2.1241	4.1883	1.0849	3.4449	2.0712	4.2134	5.2547	2.3568	5.2409		4.2141	2.3096
H13	4.1945	3.4384	4.2164	2.0786	3.4239	1.0832	2.1449	5.2448	4.2108	5.2638	2.3096	4.2141		2.3707
H14	4.1945	4.2164	3.4384	3.4239	2.0786	2.1449	1.0832	5.2448	5.2638	4.2108	4.2141	2.3096	2.3707

Number	Element	Mulliken
1	C	-0.047
2	C	-0.144
3	C	-0.144
4	C	-0.066
5	C	-0.066
6	C	-0.109
7	C	-0.109
8	H	0.101
9	H	0.094
10	H	0.094
11	H	0.101
12	H	0.101
13	H	0.098
14	H	0.098

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

using model chemistry: mPW1PW91/cc-pVTZ

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>	184.638
(<r²>)^1/2	13.588

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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