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	hartrees
Energy at 0K	-270.665595
Energy at 298.15K	-270.657898
HF Energy	-270.888007
Nuclear repulsion energy	257.600675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3197	3071	4.33
2	A₁	3186	3059	56.59
3	A₁	3154	3029	4.47
4	A₁	3147	3022	9.45
5	A₁	1637	1572	2.09
6	A₁	1559	1497	11.33
7	A₁	1493	1434	3.39
8	A₁	1297	1246	0.97
9	A₁	1198	1150	2.90
10	A₁	967	929	1.69
11	A₁	916	880	0.81
12	A₁	851	817	0.20
13	A₁	447	430	0.23
14	A₂	993	954	0.00
15	A₂	843	810	0.00
16	A₂	754	724	0.00
17	A₂	567	544	0.00
18	A₂	160	154	0.00
19	B₁	1009	969	0.00
20	B₁	984	945	0.54
21	B₁	769	739	0.70
22	B₁	657	631	52.75
23	B₁	516	496	34.58
24	B₁	290	279	0.00
25	B₂	3189	3062	44.06
26	B₂	3171	3045	23.30
27	B₂	3148	3023	8.02
28	B₂	1659	1593	9.38
29	B₂	1504	1445	1.79
30	B₂	1429	1372	0.01
31	B₂	1315	1263	0.00
32	B₂	1256	1206	1.75
33	B₂	980	941	3.47
34	B₂	908	872	1.34
35	B₂	420	403	0.27
36	B₂	23i	22i	16.71

Atom	y (Å)	z (Å)
C1	0.000	1.613
C2	1.265	1.024
C3	-1.265	1.024
C4	1.572	-0.379
C5	-1.572	-0.379
C6	0.727	-1.451
C7	-0.727	-1.451
H8	0.000	2.703
H9	2.117	1.697
H10	-2.117	1.697
H11	2.636	-0.612
H12	-2.636	-0.612
H13	1.189	-2.436
H14	-1.189	-2.436

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3952	1.3952	2.5369	2.5369	3.1493	3.1493	1.0904	2.1189	2.1189	3.4496	3.4496	4.2202	4.2202
C2	1.3952		2.5294	1.4355	3.1640	2.5327	3.1771	2.1025	1.0865	3.4484	2.1347	4.2298	3.4607	4.2419
C3	1.3952	2.5294		3.1640	1.4355	3.1771	2.5327	2.1025	3.4484	1.0865	4.2298	2.1347	4.2419	3.4607
C4	2.5369	1.4355	3.1640		3.1430	1.3650	2.5368	3.4595	2.1465	4.2328	1.0897	4.2138	2.0927	3.4434
C5	2.5369	3.1640	1.4355	3.1430		2.5368	1.3650	3.4595	4.2328	2.1465	4.2138	1.0897	3.4434	2.0927
C6	3.1493	2.5327	3.1771	1.3650	2.5368		1.4547	4.2178	3.4417	4.2433	2.0847	3.4662	1.0879	2.1551
C7	3.1493	3.1771	2.5327	2.5368	1.3650	1.4547		4.2178	4.2433	3.4417	3.4662	2.0847	2.1551	1.0879
H8	1.0904	2.1025	2.1025	3.4595	3.4595	4.2178	4.2178		2.3441	2.3441	4.2357	4.2357	5.2753	5.2753
H9	2.1189	1.0865	3.4484	2.1465	4.2328	3.4417	4.2433	2.3441		4.2345	2.3672	5.2846	4.2363	5.2934
H10	2.1189	3.4484	1.0865	4.2328	2.1465	4.2433	3.4417	2.3441	4.2345		5.2846	2.3672	5.2934	4.2363
H11	3.4496	2.1347	4.2298	1.0897	4.2138	2.0847	3.4662	4.2357	2.3672	5.2846		5.2716	2.3277	4.2378
H12	3.4496	4.2298	2.1347	4.2138	1.0897	3.4662	2.0847	4.2357	5.2846	2.3672	5.2716		4.2378	2.3277
H13	4.2202	3.4607	4.2419	2.0927	3.4434	1.0879	2.1551	5.2753	4.2363	5.2934	2.3277	4.2378		2.3790
H14	4.2202	4.2419	3.4607	3.4434	2.0927	2.1551	1.0879	5.2753	5.2934	4.2363	4.2378	2.3277	2.3790

Number	Element	Mulliken
1	C	-0.091
2	C	-0.164
3	C	-0.164
4	C	-0.105
5	C	-0.105
6	C	-0.137
7	C	-0.137
8	H	0.133
9	H	0.125
10	H	0.125
11	H	0.132
12	H	0.132
13	H	0.128
14	H	0.128

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

using model chemistry: G3B3

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>	186.414
(<r²>)^1/2	13.653

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

using model chemistry: G3B3

States and conformations

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