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	hartrees
Energy at 0K	-270.766716
Energy at 298.15K
HF Energy	-270.766716
Nuclear repulsion energy	258.505306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3227	3087	4.45
2	A₁	3215	3075	38.85
3	A₁	3185	3047	3.26
4	A₁	3178	3040	6.91
5	A₁	1656	1584	5.77
6	A₁	1562	1494	11.54
7	A₁	1479	1415	4.64
8	A₁	1286	1230	1.01
9	A₁	1198	1146	2.60
10	A₁	978	936	3.52
11	A₁	911	871	0.70
12	A₁	858	821	0.31
13	A₁	436	418	0.24
14	A₂	1003	959	0.00
15	A₂	855	818	0.00
16	A₂	765	732	0.00
17	A₂	564	539	0.00
18	A₂	145	139	0.00
19	B₁	1018	974	0.00
20	B₁	993	950	0.61
21	B₁	776	742	1.18
22	B₁	650	622	94.85
23	B₁	516	494	42.20
24	B₁	286	274	0.00
25	B₂	3219	3080	29.55
26	B₂	3202	3063	18.34
27	B₂	3179	3041	5.46
28	B₂	1666	1594	9.27
29	B₂	1488	1423	1.82
30	B₂	1409	1348	0.01
31	B₂	1305	1248	0.23
32	B₂	1250	1196	1.49
33	B₂	988	946	7.91
34	B₂	901	862	1.95
35	B₂	411	393	0.35
36	B₂	160i	153i	40.01

Atom	y (Å)	z (Å)
C1	0.000	1.607
C2	1.261	1.020
C3	-1.261	1.020
C4	1.566	-0.377
C5	-1.566	-0.377
C6	0.724	-1.446
C7	-0.724	-1.446
H8	0.000	2.694
H9	2.110	1.693
H10	-2.110	1.693
H11	2.627	-0.612
H12	-2.627	-0.612
H13	1.187	-2.428
H14	-1.187	-2.428

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3906	1.3906	2.5269	2.5269	3.1377	3.1377	1.0874	2.1121	2.1121	3.4384	3.4384	4.2053	4.2053
C2	1.3906		2.5213	1.4295	3.1526	2.5241	3.1654	2.0958	1.0838	3.4375	2.1283	4.2160	3.4482	4.2280
C3	1.3906	2.5213		3.1526	1.4295	3.1654	2.5241	2.0958	3.4375	1.0838	4.2160	2.1283	4.2280	3.4482
C4	2.5269	1.4295	3.1526		3.1314	1.3614	2.5269	3.4469	2.1398	4.2184	1.0867	4.1989	2.0855	3.4328
C5	2.5269	3.1526	1.4295	3.1314		2.5269	1.3614	3.4469	4.2184	2.1398	4.1989	1.0867	3.4328	2.0855
C6	3.1377	2.5241	3.1654	1.3614	2.5269		1.4472	4.2033	3.4318	4.2291	2.0778	3.4525	1.0851	2.1479
C7	3.1377	3.1654	2.5241	2.5269	1.3614	1.4472		4.2033	4.2291	3.4318	3.4525	2.0778	2.1479	1.0851
H8	1.0874	2.0958	2.0958	3.4469	3.4469	4.2033	4.2033		2.3359	2.3359	4.2227	4.2227	5.2575	5.2575
H9	2.1121	1.0838	3.4375	2.1398	4.2184	3.4318	4.2291	2.3359		4.2206	2.3621	5.2679	4.2224	5.2772
H10	2.1121	3.4375	1.0838	4.2184	2.1398	4.2291	3.4318	2.3359	4.2206		5.2679	2.3621	5.2772	4.2224
H11	3.4384	2.1283	4.2160	1.0867	4.1989	2.0778	3.4525	4.2227	2.3621	5.2679		5.2532	2.3167	4.2237
H12	3.4384	4.2160	2.1283	4.1989	1.0867	3.4525	2.0778	4.2227	5.2679	2.3621	5.2532		4.2237	2.3167
H13	4.2053	3.4482	4.2280	2.0855	3.4328	1.0851	2.1479	5.2575	4.2224	5.2772	2.3167	4.2237		2.3743
H14	4.2053	4.2280	3.4482	3.4328	2.0855	2.1479	1.0851	5.2575	5.2772	4.2224	4.2237	2.3167	2.3743

Number	Element	Mulliken
1	C	-0.108
2	C	-0.182
3	C	-0.182
4	C	-0.119
5	C	-0.119
6	C	-0.150
7	C	-0.150
8	H	0.146
9	H	0.142
10	H	0.142
11	H	0.146
12	H	0.146
13	H	0.144
14	H	0.144

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

using model chemistry: B1B95/6-31+G**

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>	185.795
(<r²>)^1/2	13.631

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

using model chemistry: B1B95/6-31+G**

States and conformations

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