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	hartrees
Energy at 0K	-270.675992
Energy at 298.15K
HF Energy	-270.363927
Nuclear repulsion energy	258.657238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3213	3067	4.85
2	A₁	3201	3055	35.67
3	A₁	3170	3026	2.96
4	A₁	3163	3019	7.19
5	A₁	1617	1544	1.76
6	A₁	1561	1490	13.39
7	A₁	1490	1422	5.76
8	A₁	1298	1239	1.02
9	A₁	1202	1147	3.73
10	A₁	977	932	3.32
11	A₁	916	874	0.61
12	A₁	856	817	0.23
13	A₁	448	427	0.23
14	A₂	844	805	0.00
15	A₂	739	705	0.00
16	A₂	665	635	0.00
17	A₂	102	97	0.00
18	A₂	170i	162i	0.00
19	B₁	922	880	0.00
20	B₁	843	805	0.14
21	B₁	674	643	1.92
22	B₁	628	600	108.95
23	B₁	255	243	0.00
24	B₁	262i	250i	18.57
25	B₂	3206	3060	27.36
26	B₂	3187	3042	17.83
27	B₂	3164	3020	4.42
28	B₂	1698	1621	2.67
29	B₂	1498	1429	3.17
30	B₂	1429	1364	0.00
31	B₂	1319	1259	0.16
32	B₂	1272	1214	0.06
33	B₂	976	931	7.83
34	B₂	911	869	1.45
35	B₂	420	401	0.61
36	B₂	402i	384i	32.29

Atom	y (Å)	z (Å)
C1	0.000	1.606
C2	1.259	1.021
C3	-1.259	1.021
C4	1.565	-0.377
C5	-1.565	-0.377
C6	0.722	-1.446
C7	-0.722	-1.446
H8	0.000	2.692
H9	2.107	1.692
H10	-2.107	1.692
H11	2.624	-0.613
H12	-2.624	-0.613
H13	1.185	-2.426
H14	-1.185	-2.426

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3886	1.3886	2.5265	2.5265	3.1367	3.1367	1.0857	2.1091	2.1091	3.4362	3.4362	4.2023	4.2023
C2	1.3886		2.5185	1.4312	3.1513	2.5247	3.1643	2.0924	1.0817	3.4329	2.1283	4.2127	3.4471	4.2253
C3	1.3886	2.5185		3.1513	1.4312	3.1643	2.5247	2.0924	3.4329	1.0817	4.2127	2.1283	4.2253	3.4471
C4	2.5265	1.4312	3.1513		3.1298	1.3610	2.5247	3.4451	2.1395	4.2153	1.0848	4.1954	2.0831	3.4291
C5	2.5265	3.1513	1.4312	3.1298		2.5247	1.3610	3.4451	4.2153	2.1395	4.1954	1.0848	3.4291	2.0831
C6	3.1367	2.5247	3.1643	1.3610	2.5247		1.4447	4.2006	3.4304	4.2257	2.0764	3.4486	1.0833	2.1444
C7	3.1367	3.1643	2.5247	2.5247	1.3610	1.4447		4.2006	4.2257	3.4304	3.4486	2.0764	2.1444	1.0833
H8	1.0857	2.0924	2.0924	3.4451	3.4451	4.2006	4.2006		2.3324	2.3324	4.2194	4.2194	5.2528	5.2528
H9	2.1091	1.0817	3.4329	2.1395	4.2153	3.4304	4.2257	2.3324		4.2147	2.3618	5.2627	4.2197	5.2723
H10	2.1091	3.4329	1.0817	4.2153	2.1395	4.2257	3.4304	2.3324	4.2147		5.2627	2.3618	5.2723	4.2197
H11	3.4362	2.1283	4.2127	1.0848	4.1954	2.0764	3.4486	4.2194	2.3618	5.2627		5.2479	2.3145	4.2188
H12	3.4362	4.2127	2.1283	4.1954	1.0848	3.4486	2.0764	4.2194	5.2627	2.3618	5.2479		4.2188	2.3145
H13	4.2023	3.4471	4.2253	2.0831	3.4291	1.0833	2.1444	5.2528	4.2197	5.2723	2.3145	4.2188		2.3706
H14	4.2023	4.2253	3.4471	3.4291	2.0831	2.1444	1.0833	5.2528	5.2723	4.2197	4.2188	2.3145	2.3706

Number	Element	Mulliken
1	C	-0.089
2	C	-0.132
3	C	-0.132
4	C	-0.095
5	C	-0.095
6	C	-0.113
7	C	-0.113
8	H	0.108
9	H	0.111
10	H	0.111
11	H	0.109
12	H	0.109
13	H	0.110
14	H	0.110

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

using model chemistry: B2PLYP/TZVP

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>	185.948
(<r²>)^1/2	13.636

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

using model chemistry: B2PLYP/TZVP

States and conformations

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