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	hartrees
Energy at 0K	-270.563150
Energy at 298.15K	-270.569774
HF Energy	-270.276138
Nuclear repulsion energy	257.949181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3228	3064	8.09
2	A₁	3219	3055	27.09
3	A₁	3202	3039	25.08
4	A₁	3177	3016	7.03
5	A₁	1675	1590	8.14
6	A₁	1630	1547	9.59
7	A₁	1512	1435	6.06
8	A₁	1312	1246	0.64
9	A₁	1277	1212	3.40
10	A₁	981	932	1.59
11	A₁	922	875	0.98
12	A₁	866	822	0.19
13	A₁	422	400	0.31
14	A₂	1013	961	0.00
15	A₂	973	924	0.00
16	A₂	771	732	0.00
17	A₂	565	537	0.00
18	A₂	292	277	0.00
19	B₁	977	928	0.52
20	B₁	838	796	0.01
21	B₁	748	710	2.20
22	B₁	660	626	57.72
23	B₁	510	484	38.14
24	B₁	160	152	0.01
25	B₂	3216	3053	55.29
26	B₂	3185	3023	2.51
27	B₂	3177	3016	9.89
28	B₂	1644	1561	0.56
29	B₂	1518	1441	3.67
30	B₂	1440	1367	0.00
31	B₂	1333	1265	0.35
32	B₂	1251	1188	0.07
33	B₂	993	943	1.10
34	B₂	923	876	4.47
35	B₂	462	439	13.89
36	B₂	420	399	19.38

Atom	y (Å)	z (Å)
C1	0.000	1.628
C2	1.265	0.995
C3	-1.265	0.995
C4	1.588	-0.343
C5	-1.588	-0.343
C6	0.683	-1.466
C7	-0.683	-1.466
H8	0.000	2.713
H9	2.120	1.668
H10	-2.120	1.668
H11	2.649	-0.572
H12	-2.649	-0.572
H13	1.142	-2.452
H14	-1.142	-2.452

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4143	1.4143	2.5316	2.5316	3.1691	3.1691	1.0846	2.1206	2.1206	3.4441	3.4441	4.2370	4.2370
C2	1.4143		2.5290	1.3766	3.1508	2.5289	3.1386	2.1332	1.0887	3.4510	2.0914	4.2159	3.4489	4.2039
C3	1.4143	2.5290		3.1508	1.3766	3.1386	2.5289	2.1332	3.4510	1.0887	4.2159	2.0914	4.2039	3.4489
C4	2.5316	1.3766	3.1508		3.1761	1.4423	2.5337	3.4441	2.0804	4.2185	1.0856	4.2434	2.1552	3.4498
C5	2.5316	3.1508	1.3766	3.1761		2.5337	1.4423	3.4441	4.2185	2.0804	4.2434	1.0856	3.4498	2.1552
C6	3.1691	2.5289	3.1386	1.4423	2.5337		1.3663	4.2346	3.4480	4.2050	2.1595	3.4500	1.0873	2.0745
C7	3.1691	3.1386	2.5289	2.5337	1.4423	1.3663		4.2346	4.2050	3.4480	3.4500	2.1595	2.0745	1.0873
H8	1.0846	2.1332	2.1332	3.4441	3.4441	4.2346	4.2346		2.3637	2.3637	4.2205	4.2205	5.2895	5.2895
H9	2.1206	1.0887	3.4510	2.0804	4.2185	3.4480	4.2050	2.3637		4.2404	2.3022	5.2694	4.2343	5.2551
H10	2.1206	3.4510	1.0887	4.2185	2.0804	4.2050	3.4480	2.3637	4.2404		5.2694	2.3022	5.2551	4.2343
H11	3.4441	2.0914	4.2159	1.0856	4.2434	2.1595	3.4500	4.2205	2.3022	5.2694		5.2982	2.4087	4.2316
H12	3.4441	4.2159	2.0914	4.2434	1.0856	3.4500	2.1595	4.2205	5.2694	2.3022	5.2982		4.2316	2.4087
H13	4.2370	3.4489	4.2039	2.1552	3.4498	1.0873	2.0745	5.2895	4.2343	5.2551	2.4087	4.2316		2.2846
H14	4.2370	4.2039	3.4489	3.4498	2.1552	2.0745	1.0873	5.2895	5.2551	4.2343	4.2316	2.4087	2.2846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	26.608	C1	C2	H9	115.202
C1	C7	C6	77.551	C1	C7	H14	167.470
C2	C1	C7	75.841	C2	C1	H8	116.608
C2	C3	C4	25.130	C2	C3	H10	141.810
C3	C2	H9	141.810	C3	C4	C5	25.130
C3	C4	H11	167.070	C4	C3	H10	166.940
C4	C5	C6	26.311	C4	C5	H12	167.800
C5	C4	H11	167.800	C5	C6	C7	26.311
C5	C6	H13	141.291	C6	C5	H12	141.489
C6	C7	H14	114.979	C7	C1	H8	167.551
C7	C6	H13	114.979

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.196
2	C	-0.117
3	C	-0.117
4	C	-0.182
5	C	-0.182
6	C	-0.148
7	C	-0.148
8	H	0.153
9	H	0.158
10	H	0.158
11	H	0.154
12	H	0.154
13	H	0.156
14	H	0.156

<r²>	186.068
(<r²>)^1/2	13.641

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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