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	hartrees
Energy at 0K	-270.004654
Energy at 298.15K
HF Energy	-269.099991
Nuclear repulsion energy	257.217115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3210	3031	3.56
2	A₁	3198	3020	52.63
3	A₁	3170	2994	3.90
4	A₁	3164	2988	5.34
5	A₁	1695	1600	0.96
6	A₁	1584	1496	5.82
7	A₁	1511	1427	3.77
8	A₁	1320	1247	0.76
9	A₁	1216	1149	1.10
10	A₁	980	926	1.17
11	A₁	926	875	1.31
12	A₁	852	805	0.11
13	A₁	447	422	0.32
14	A₂	951	898	0.00
15	A₂	821	775	0.00
16	A₂	736	695	0.00
17	A₂	540	510	0.00
18	A₂	135	127	0.00
19	B₁	990	934	0.01
20	B₁	940	887	0.00
21	B₁	755	713	4.30
22	B₁	646	610	73.09
23	B₁	490	463	28.21
24	B₁	283	267	0.00
25	B₂	3201	3023	43.15
26	B₂	3185	3008	19.41
27	B₂	3165	2988	3.98
28	B₂	1706	1611	4.48
29	B₂	1519	1434	3.86
30	B₂	1442	1361	0.01
31	B₂	1341	1266	0.01
32	B₂	1283	1211	0.45
33	B₂	986	931	1.59
34	B₂	914	863	0.87
35	B₂	592	559	4.29
36	B₂	420	396	0.42

Atom	y (Å)	z (Å)
C1	0.000	1.618
C2	1.263	1.026
C3	-1.263	1.026
C4	1.574	-0.384
C5	-1.574	-0.384
C6	0.731	-1.451
C7	-0.731	-1.451
H8	0.000	2.710
H9	2.119	1.700
H10	-2.119	1.700
H11	2.641	-0.616
H12	-2.641	-0.616
H13	1.193	-2.439
H14	-1.193	-2.439

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3949	1.3949	2.5463	2.5463	3.1551	3.1551	1.0920	2.1201	2.1201	3.4584	3.4584	4.2286	4.2286
C2	1.3949		2.5268	1.4440	3.1686	2.5342	3.1810	2.1047	1.0889	3.4484	2.1431	4.2353	3.4663	4.2476
C3	1.3949	2.5268		3.1686	1.4440	3.1810	2.5342	2.1047	3.4484	1.0889	4.2353	2.1431	4.2476	3.4663
C4	2.5463	1.4440	3.1686		3.1483	1.3601	2.5408	3.4710	2.1542	4.2403	1.0915	4.2212	2.0905	3.4467
C5	2.5463	3.1686	1.4440	3.1483		2.5408	1.3601	3.4710	4.2403	2.1542	4.2212	1.0915	3.4467	2.0905
C6	3.1551	2.5342	3.1810	1.3601	2.5408		1.4630	4.2249	3.4436	4.2494	2.0841	3.4742	1.0901	2.1628
C7	3.1551	3.1810	2.5342	2.5408	1.3601	1.4630		4.2249	4.2494	3.4436	3.4742	2.0841	2.1628	1.0901
H8	1.0920	2.1047	2.1047	3.4710	3.4710	4.2249	4.2249		2.3466	2.3466	4.2463	4.2463	5.2853	5.2853
H9	2.1201	1.0889	3.4484	2.1542	4.2403	3.4436	4.2494	2.3466		4.2370	2.3742	5.2929	4.2420	5.3010
H10	2.1201	3.4484	1.0889	4.2403	2.1542	4.2494	3.4436	2.3466	4.2370		5.2929	2.3742	5.3010	4.2420
H11	3.4584	2.1431	4.2353	1.0915	4.2212	2.0841	3.4742	4.2463	2.3742	5.2929		5.2814	2.3287	4.2450
H12	3.4584	4.2353	2.1431	4.2212	1.0915	3.4742	2.0841	4.2463	5.2929	2.3742	5.2814		4.2450	2.3287
H13	4.2286	3.4663	4.2476	2.0905	3.4467	1.0901	2.1628	5.2853	4.2420	5.3010	2.3287	4.2450		2.3852
H14	4.2286	4.2476	3.4663	3.4467	2.0905	2.1628	1.0901	5.2853	5.3010	4.2420	4.2450	2.3287	2.3852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	25.082	C1	C2	H9	116.667
C1	C7	C6	76.594	C1	C7	H14	168.384
C2	C1	C7	78.323	C2	C1	H8	115.082
C2	C3	C4	26.426	C2	C3	H10	141.750
C3	C2	H9	141.750	C3	C4	C5	26.426
C3	C4	H11	165.835	C4	C3	H10	168.176
C4	C5	C6	24.846	C4	C5	H12	167.739
C5	C4	H11	167.739	C5	C6	C7	24.846
C5	C6	H13	139.868	C6	C5	H12	142.893
C6	C7	H14	115.022	C7	C1	H8	166.594
C7	C6	H13	115.022

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

using model chemistry: CCSD/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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All results from a given calculation for C7H7 (cycloheptatrienyl radical)

using model chemistry: CCSD/6-31G*

States and conformations

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