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	hartrees
Energy at 0K	-270.588512
Energy at 298.15K
HF Energy	-270.588512
Nuclear repulsion energy	258.234936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3221	3074	3.66
2	A₁	3210	3063	41.44
3	A₁	3177	3032	4.44
4	A₁	3171	3026	6.97
5	A₁	1663	1587	3.00
6	A₁	1564	1492	10.59
7	A₁	1482	1414	4.69
8	A₁	1288	1229	0.89
9	A₁	1199	1144	2.22
10	A₁	976	932	1.93
11	A₁	915	873	0.83
12	A₁	861	821	0.23
13	A₁	444	423	0.27
14	A₂	997	951	0.00
15	A₂	847	808	0.00
16	A₂	759	724	0.00
17	A₂	567	541	0.00
18	A₂	154	147	0.00
19	B₁	1011	965	0.00
20	B₁	986	941	0.41
21	B₁	772	736	0.89
22	B₁	654	624	60.18
23	B₁	514	491	37.75
24	B₁	288	275	0.00
25	B₂	3213	3066	31.35
26	B₂	3196	3050	19.27
27	B₂	3172	3027	6.66
28	B₂	1668	1592	9.17
29	B₂	1492	1423	3.22
30	B₂	1413	1348	0.01
31	B₂	1307	1247	0.00
32	B₂	1251	1194	1.41
33	B₂	989	944	3.29
34	B₂	906	865	1.43
35	B₂	416	397	0.30
36	B₂	56i	53i	8.37

Atom	y (Å)	z (Å)
C1	0.000	1.608
C2	1.262	1.021
C3	-1.262	1.021
C4	1.567	-0.378
C5	-1.567	-0.378
C6	0.725	-1.447
C7	-0.725	-1.447
H8	0.000	2.698
H9	2.113	1.695
H10	-2.113	1.695
H11	2.630	-0.613
H12	-2.630	-0.613
H13	1.189	-2.431
H14	-1.189	-2.431

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3917	1.3917	2.5298	2.5298	3.1406	3.1406	1.0897	2.1147	2.1147	3.4426	3.4426	4.2105	4.2105
C2	1.3917		2.5230	1.4313	3.1553	2.5256	3.1683	2.0989	1.0858	3.4411	2.1310	4.2207	3.4523	4.2328
C3	1.3917	2.5230		3.1553	1.4313	3.1683	2.5256	2.0989	3.4411	1.0858	4.2207	2.1310	4.2328	3.4523
C4	2.5298	1.4313	3.1553		3.1342	1.3613	2.5296	3.4519	2.1428	4.2233	1.0890	4.2041	2.0879	3.4366
C5	2.5298	3.1553	1.4313	3.1342		2.5296	1.3613	3.4519	4.2233	2.1428	4.2041	1.0890	3.4366	2.0879
C6	3.1406	2.5256	3.1683	1.3613	2.5296		1.4504	4.2084	3.4347	4.2340	2.0801	3.4579	1.0872	2.1518
C7	3.1406	3.1683	2.5256	2.5296	1.3613	1.4504		4.2084	4.2340	3.4347	3.4579	2.0801	2.1518	1.0872
H8	1.0897	2.0989	2.0989	3.4519	3.4519	4.2084	4.2084		2.3392	2.3392	4.2284	4.2284	5.2649	5.2649
H9	2.1147	1.0858	3.4411	2.1428	4.2233	3.4347	4.2340	2.3392		4.2260	2.3643	5.2747	4.2277	5.2839
H10	2.1147	3.4411	1.0858	4.2233	2.1428	4.2340	3.4347	2.3392	4.2260		5.2747	2.3643	5.2839	4.2277
H11	3.4426	2.1310	4.2207	1.0890	4.2041	2.0801	3.4579	4.2284	2.3643	5.2747		5.2609	2.3206	4.2299
H12	3.4426	4.2207	2.1310	4.2041	1.0890	3.4579	2.0801	4.2284	5.2747	2.3643	5.2609		4.2299	2.3206
H13	4.2105	3.4523	4.2328	2.0879	3.4366	1.0872	2.1518	5.2649	4.2277	5.2839	2.3206	4.2299		2.3773
H14	4.2105	4.2328	3.4523	3.4366	2.0879	2.1518	1.0872	5.2649	5.2839	4.2277	4.2299	2.3206	2.3773

Number	Element	Mulliken
1	C	-0.081
2	C	-0.158
3	C	-0.158
4	C	-0.096
5	C	-0.096
6	C	-0.131
7	C	-0.131
8	H	0.125
9	H	0.118
10	H	0.118
11	H	0.124
12	H	0.124
13	H	0.121
14	H	0.121

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

using model chemistry: HSEh1PBE/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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<r²>	185.435
(<r²>)^1/2	13.617

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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