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	hartrees
Energy at 0K	-270.830613
Energy at 298.15K
HF Energy	-270.830613
Nuclear repulsion energy	258.309049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3227	3070	3.81
2	A₁	3215	3059	42.06
3	A₁	3184	3029	3.58
4	A₁	3177	3023	7.73
5	A₁	1663	1583	2.79
6	A₁	1566	1490	10.45
7	A₁	1486	1414	4.82
8	A₁	1293	1230	0.90
9	A₁	1201	1143	2.24
10	A₁	977	929	2.01
11	A₁	917	873	0.85
12	A₁	861	819	0.22
13	A₁	445	423	0.27
14	A₂	1000	951	0.00
15	A₂	849	808	0.00
16	A₂	762	725	0.00
17	A₂	567	540	0.00
18	A₂	155	147	0.00
19	B₁	1014	965	0.00
20	B₁	989	941	0.42
21	B₁	774	736	0.86
22	B₁	655	624	61.82
23	B₁	515	490	38.11
24	B₁	288	274	0.00
25	B₂	3219	3063	32.51
26	B₂	3201	3046	19.65
27	B₂	3178	3024	5.81
28	B₂	1670	1589	9.09
29	B₂	1496	1423	3.26
30	B₂	1418	1349	0.01
31	B₂	1312	1248	0.00
32	B₂	1255	1194	1.45
33	B₂	989	941	3.34
34	B₂	908	864	1.39
35	B₂	417	397	0.30
36	B₂	57i	54i	7.74

Atom	y (Å)	z (Å)
C1	0.000	1.608
C2	1.261	1.021
C3	-1.261	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	2.697
H9	2.112	1.694
H10	-2.112	1.694
H11	2.629	-0.612
H12	-2.629	-0.612
H13	1.188	-2.429
H14	-1.188	-2.429

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3914	1.3914	2.5296	2.5296	3.1401	3.1401	1.0884	2.1136	2.1136	3.4413	3.4413	4.2089	4.2089
C2	1.3914		2.5225	1.4313	3.1549	2.5251	3.1678	2.0976	1.0847	3.4396	2.1301	4.2191	3.4508	4.2311
C3	1.3914	2.5225		3.1549	1.4313	3.1678	2.5251	2.0976	3.4396	1.0847	4.2191	2.1301	4.2311	3.4508
C4	2.5296	1.4313	3.1549		3.1338	1.3607	2.5294	3.4506	2.1418	4.2218	1.0877	4.2025	2.0864	3.4351
C5	2.5296	3.1549	1.4313	3.1338		2.5294	1.3607	3.4506	4.2218	2.1418	4.2025	1.0877	3.4351	2.0864
C6	3.1401	2.5251	3.1678	1.3607	2.5294		1.4507	4.2067	3.4330	4.2324	2.0786	3.4567	1.0860	2.1510
C7	3.1401	3.1678	2.5251	2.5294	1.3607	1.4507		4.2067	4.2324	3.4330	3.4567	2.0786	2.1510	1.0860
H8	1.0884	2.0976	2.0976	3.4506	3.4506	4.2067	4.2067		2.3380	2.3380	4.2262	4.2262	5.2620	5.2620
H9	2.1136	1.0847	3.4396	2.1418	4.2218	3.4330	4.2324	2.3380		4.2237	2.3632	5.2719	4.2253	5.2810
H10	2.1136	3.4396	1.0847	4.2218	2.1418	4.2324	3.4330	2.3380	4.2237		5.2719	2.3632	5.2810	4.2253
H11	3.4413	2.1301	4.2191	1.0877	4.2025	2.0786	3.4567	4.2262	2.3632	5.2719		5.2581	2.3191	4.2276
H12	3.4413	4.2191	2.1301	4.2025	1.0877	3.4567	2.0786	4.2262	5.2719	2.3632	5.2581		4.2276	2.3191
H13	4.2089	3.4508	4.2311	2.0864	3.4351	1.0860	2.1510	5.2620	4.2253	5.2810	2.3191	4.2276		2.3763
H14	4.2089	4.2311	3.4508	3.4351	2.0864	2.1510	1.0860	5.2620	5.2810	4.2253	4.2276	2.3191	2.3763

Number	Element	Mulliken
1	C	-0.084
2	C	-0.162
3	C	-0.162
4	C	-0.100
5	C	-0.100
6	C	-0.135
7	C	-0.135
8	H	0.129
9	H	0.122
10	H	0.122
11	H	0.128
12	H	0.128
13	H	0.125
14	H	0.125

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

using model chemistry: mPW1PW91/6-31G**

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>	185.281
(<r²>)^1/2	13.612

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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