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	hartrees
Energy at 0K	-269.253583
Energy at 298.15K
HF Energy	-269.253583
Nuclear repulsion energy	258.748664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3228	3088	2.51
2	A₁	3215	3076	32.49
3	A₁	3179	3041	4.09
4	A₁	3173	3036	5.14
5	A₁	1647	1576	0.78
6	A₁	1563	1495	12.81
7	A₁	1516	1451	8.08
8	A₁	1343	1284	0.97
9	A₁	1219	1167	2.29
10	A₁	970	928	2.56
11	A₁	935	895	0.57
12	A₁	855	818	0.17
13	A₁	449	430	0.22
14	A₂	1024	980	0.00
15	A₂	864	827	0.00
16	A₂	776	742	0.00
17	A₂	571	547	0.00
18	A₂	145	139	0.00
19	B₁	1032	988	0.04
20	B₁	1013	969	0.66
21	B₁	786	752	1.26
22	B₁	660	631	97.38
23	B₁	526	503	58.53
24	B₁	283	271	0.00
25	B₂	3218	3079	23.44
26	B₂	3200	3061	14.61
27	B₂	3174	3036	6.05
28	B₂	1668	1595	10.23
29	B₂	1529	1462	5.29
30	B₂	1470	1406	0.01
31	B₂	1352	1294	0.00
32	B₂	1292	1236	0.99
33	B₂	985	942	5.96
34	B₂	925	885	0.75
35	B₂	421	403	0.30
36	B₂	204i	195i	28.77

Atom	y (Å)	z (Å)
C1	0.000	1.606
C2	1.258	1.019
C3	-1.258	1.019
C4	1.564	-0.378
C5	-1.564	-0.378
C6	0.725	-1.444
C7	-0.725	-1.444
H8	0.000	2.693
H9	2.109	1.689
H10	-2.109	1.689
H11	2.626	-0.608
H12	-2.626	-0.608
H13	1.182	-2.427
H14	-1.182	-2.427

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3882	1.3882	2.5260	2.5260	3.1347	3.1347	1.0871	2.1105	2.1105	3.4345	3.4345	4.2027	4.2027
C2	1.3882		2.5165	1.4299	3.1493	2.5205	3.1623	2.0938	1.0830	3.4332	2.1256	4.2112	3.4474	4.2231
C3	1.3882	2.5165		3.1493	1.4299	3.1623	2.5205	2.0938	3.4332	1.0830	4.2112	2.1256	4.2231	3.4474
C4	2.5260	1.4299	3.1493		3.1287	1.3574	2.5253	3.4459	2.1376	4.2149	1.0863	4.1967	2.0851	3.4271
C5	2.5260	3.1493	1.4299	3.1287		2.5253	1.3574	3.4459	4.2149	2.1376	4.1967	1.0863	3.4271	2.0851
C6	3.1347	2.5205	3.1623	1.3574	2.5253		1.4494	4.1999	3.4258	4.2248	2.0771	3.4534	1.0844	2.1455
C7	3.1347	3.1623	2.5205	2.5253	1.3574	1.4494		4.1999	4.2248	3.4258	3.4534	2.0771	2.1455	1.0844
H8	1.0871	2.0938	2.0938	3.4459	3.4459	4.1999	4.1999		2.3354	2.3354	4.2178	4.2178	5.2548	5.2548
H9	2.1105	1.0830	3.4332	2.1376	4.2149	3.4258	4.2248	2.3354		4.2178	2.3549	5.2628	4.2198	5.2707
H10	2.1105	3.4332	1.0830	4.2149	2.1376	4.2248	3.4258	2.3354	4.2178		5.2628	2.3549	5.2707	4.2198
H11	3.4345	2.1256	4.2112	1.0863	4.1967	2.0771	3.4534	4.2178	2.3549	5.2628		5.2519	2.3226	4.2205
H12	3.4345	4.2112	2.1256	4.1967	1.0863	3.4534	2.0771	4.2178	5.2628	2.3549	5.2519		4.2205	2.3226
H13	4.2027	3.4474	4.2231	2.0851	3.4271	1.0844	2.1455	5.2548	4.2198	5.2707	2.3226	4.2205		2.3645
H14	4.2027	4.2231	3.4474	3.4271	2.0851	2.1455	1.0844	5.2548	5.2707	4.2198	4.2205	2.3226	2.3645

Number	Element	Mulliken
1	C	-0.184
2	C	-0.243
3	C	-0.243
4	C	-0.195
5	C	-0.195
6	C	-0.221
7	C	-0.221
8	H	0.220
9	H	0.209
10	H	0.209
11	H	0.218
12	H	0.218
13	H	0.214
14	H	0.214

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

using model chemistry: B1B95/3-21G

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>	184.942
(<r²>)^1/2	13.599

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

using model chemistry: B1B95/3-21G

States and conformations

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