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	hartrees
Energy at 0K	-269.329535
Energy at 298.15K
HF Energy	-269.329535
Nuclear repulsion energy	258.301464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3223	3060	2.69
2	A₁	3210	3048	32.33
3	A₁	3175	3015	2.96
4	A₁	3168	3009	5.78
5	A₁	1645	1562	0.65
6	A₁	1563	1484	12.83
7	A₁	1517	1441	8.33
8	A₁	1346	1278	1.01
9	A₁	1220	1158	1.94
10	A₁	966	917	2.78
11	A₁	938	891	0.56
12	A₁	853	810	0.12
13	A₁	456	433	0.22
14	A₂	1021	970	0.00
15	A₂	861	818	0.00
16	A₂	776	737	0.00
17	A₂	571	542	0.00
18	A₂	150	143	0.00
19	B₁	1030	978	0.02
20	B₁	1010	959	0.47
21	B₁	783	744	1.15
22	B₁	660	626	101.76
23	B₁	525	498	58.26
24	B₁	285	271	0.00
25	B₂	3213	3052	24.76
26	B₂	3194	3033	15.35
27	B₂	3170	3011	4.33
28	B₂	1663	1579	10.08
29	B₂	1530	1453	6.71
30	B₂	1473	1398	0.01
31	B₂	1357	1289	0.05
32	B₂	1292	1227	1.00
33	B₂	982	933	4.35
34	B₂	929	882	0.73
35	B₂	428	407	0.25
36	B₂	73i	69i	8.60

Atom	y (Å)	z (Å)
C1	0.000	1.609
C2	1.260	1.021
C3	-1.260	1.021
C4	1.567	-0.379
C5	-1.567	-0.379
C6	0.726	-1.447
C7	-0.726	-1.447
H8	0.000	2.697
H9	2.112	1.692
H10	-2.112	1.692
H11	2.631	-0.609
H12	-2.631	-0.609
H13	1.184	-2.431
H14	-1.184	-2.431

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3908	1.3908	2.5310	2.5310	3.1405	3.1405	1.0886	2.1139	2.1139	3.4405	3.4405	4.2101	4.2101
C2	1.3908		2.5206	1.4324	3.1548	2.5242	3.1676	2.0976	1.0846	3.4387	2.1289	4.2182	3.4527	4.2299
C3	1.3908	2.5206		3.1548	1.4324	3.1676	2.5242	2.0976	3.4387	1.0846	4.2182	2.1289	4.2299	3.4527
C4	2.5310	1.4324	3.1548		3.1347	1.3593	2.5303	3.4522	2.1408	4.2221	1.0878	4.2042	2.0882	3.4330
C5	2.5310	3.1548	1.4324	3.1347		2.5303	1.3593	3.4522	4.2221	2.1408	4.2042	1.0878	3.4330	2.0882
C6	3.1405	2.5242	3.1676	1.3593	2.5303		1.4529	4.2071	3.4307	4.2317	2.0803	3.4600	1.0860	2.1496
C7	3.1405	3.1676	2.5242	2.5303	1.3593	1.4529		4.2071	4.2317	3.4307	3.4600	2.0803	2.1496	1.0860
H8	1.0886	2.0976	2.0976	3.4522	3.4522	4.2071	4.2071		2.3394	2.3394	4.2249	4.2249	5.2637	5.2637
H9	2.1139	1.0846	3.4387	2.1408	4.2221	3.4307	4.2317	2.3394		4.2245	2.3582	5.2713	4.2262	5.2790
H10	2.1139	3.4387	1.0846	4.2221	2.1408	4.2317	3.4307	2.3394	4.2245		5.2713	2.3582	5.2790	4.2262
H11	3.4405	2.1289	4.2182	1.0878	4.2042	2.0803	3.4600	4.2249	2.3582	5.2713		5.2611	2.3267	4.2279
H12	3.4405	4.2182	2.1289	4.2042	1.0878	3.4600	2.0803	4.2249	5.2713	2.3582	5.2611		4.2279	2.3267
H13	4.2101	3.4527	4.2299	2.0882	3.4330	1.0860	2.1496	5.2637	4.2262	5.2790	2.3267	4.2279		2.3687
H14	4.2101	4.2299	3.4527	3.4330	2.0882	2.1496	1.0860	5.2637	5.2790	4.2262	4.2279	2.3267	2.3687

Number	Element	Mulliken
1	C	-0.193
2	C	-0.248
3	C	-0.248
4	C	-0.204
5	C	-0.204
6	C	-0.228
7	C	-0.228
8	H	0.227
9	H	0.217
10	H	0.217
11	H	0.225
12	H	0.225
13	H	0.221
14	H	0.221

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

using model chemistry: mPW1PW91/3-21G*

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>	185.500
(<r²>)^1/2	13.620

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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