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	hartrees
Energy at 0K	-269.337265
Energy at 298.15K
HF Energy	-269.337265
Nuclear repulsion energy	258.255142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3130	3083	3.28
2	A₁	3118	3071	21.23
3	A₁	3087	3041	2.20
4	A₁	3080	3034	6.09
5	A₁	1637	1613	10.34
6	A₁	1527	1504	12.64
7	A₁	1423	1402	5.22
8	A₁	1236	1218	0.83
9	A₁	1169	1152	2.08
10	A₁	966	952	4.87
11	A₁	889	876	0.40
12	A₁	855	842	0.41
13	A₁	429	423	0.21
14	A₂	958	944	0.00
15	A₂	824	812	0.00
16	A₂	740	729	0.00
17	A₂	549	541	0.00
18	A₂	135	133	0.00
19	B₁	971	957	0.00
20	B₁	953	939	0.78
21	B₁	747	736	0.59
22	B₁	630	621	90.54
23	B₁	500	492	48.43
24	B₁	277	273	0.00
25	B₂	3124	3077	14.22
26	B₂	3105	3059	12.42
27	B₂	3082	3036	6.30
28	B₂	1626	1602	10.31
29	B₂	1433	1412	1.99
30	B₂	1347	1327	0.00
31	B₂	1251	1232	0.69
32	B₂	1209	1191	1.25
33	B₂	980	966	13.41
34	B₂	891	878	4.58
35	B₂	402	396	0.34
36	B₂	57i	57i	90.23

Atom	y (Å)	z (Å)
C1	0.000	1.605
C2	1.261	1.018
C3	-1.261	1.018
C4	1.565	-0.373
C5	-1.565	-0.373
C6	0.720	-1.447
C7	-0.720	-1.447
H8	0.000	2.704
H9	2.119	1.699
H10	-2.119	1.699
H11	2.637	-0.613
H12	-2.637	-0.613
H13	1.191	-2.438
H14	-1.191	-2.438

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3910	1.3910	2.5218	2.5218	3.1357	3.1357	1.0996	2.1214	2.1214	3.4456	3.4456	4.2143	4.2143
C2	1.3910		2.5227	1.4239	3.1499	2.5242	3.1629	2.1056	1.0954	3.4486	2.1340	4.2259	3.4568	4.2378
C3	1.3910	2.5227		3.1499	1.4239	3.1629	2.5242	2.1056	3.4486	1.0954	4.2259	2.1340	4.2378	3.4568
C4	2.5218	1.4239	3.1499		3.1294	1.3666	2.5246	3.4522	2.1452	4.2269	1.0988	4.2085	2.0984	3.4435
C5	2.5218	3.1499	1.4239	3.1294		2.5246	1.3666	3.4522	4.2269	2.1452	4.2085	1.0988	3.4435	2.0984
C6	3.1357	2.5242	3.1629	1.3666	2.5246		1.4399	4.2134	3.4436	4.2382	2.0905	3.4589	1.0969	2.1525
C7	3.1357	3.1629	2.5242	2.5246	1.3666	1.4399		4.2134	4.2382	3.4436	3.4589	2.0905	2.1525	1.0969
H8	1.0996	2.1056	2.1056	3.4522	3.4522	4.2134	4.2134		2.3455	2.3455	4.2378	4.2378	5.2782	5.2782
H9	2.1214	1.0954	3.4486	2.1452	4.2269	3.4436	4.2382	2.3455		4.2387	2.3697	5.2886	4.2400	5.2985
H10	2.1214	3.4486	1.0954	4.2269	2.1452	4.2382	3.4436	2.3455	4.2387		5.2886	2.3697	5.2985	4.2400
H11	3.4456	2.1340	4.2259	1.0988	4.2085	2.0905	3.4589	4.2378	2.3697	5.2886		5.2738	2.3281	4.2406
H12	3.4456	4.2259	2.1340	4.2085	1.0988	3.4589	2.0905	4.2378	5.2886	2.3697	5.2738		4.2406	2.3281
H13	4.2143	3.4568	4.2378	2.0984	3.4435	1.0969	2.1525	5.2782	4.2400	5.2985	2.3281	4.2406		2.3821
H14	4.2143	4.2378	3.4568	3.4435	2.0984	2.1525	1.0969	5.2782	5.2985	4.2400	4.2406	2.3281	2.3821

Number	Element	Mulliken
1	C	-0.135
2	C	-0.174
3	C	-0.174
4	C	-0.138
5	C	-0.138
6	C	-0.154
7	C	-0.154
8	H	0.155
9	H	0.149
10	H	0.149
11	H	0.154
12	H	0.154
13	H	0.152
14	H	0.152

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

using model chemistry: LSDA/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>	186.195
(<r²>)^1/2	13.645

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

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

States and conformations

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