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	hartrees
Energy at 0K	-269.113832
Energy at 298.15K
HF Energy	-269.113832
Nuclear repulsion energy	257.729816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3352	3026	2.98	461.88	0.11	0.19
2	A₁	3341	3016	83.01	18.10	0.22	0.36
3	A₁	3316	2993	5.26	153.93	0.75	0.85
4	A₁	3306	2984	0.39	13.17	0.11	0.19
5	A₁	1736	1567	0.36	13.72	0.13	0.23
6	A₁	1614	1457	0.49	36.77	0.75	0.86
7	A₁	1578	1424	4.82	12.38	0.63	0.77
8	A₁	1370	1237	0.12	3.94	0.29	0.45
9	A₁	1229	1109	0.03	4.09	0.25	0.40
10	A₁	976	881	1.78	2.06	0.17	0.29
11	A₁	954	861	0.00	8.16	0.34	0.50
12	A₁	840	758	0.48	5.19	0.17	0.29
13	A₁	464	419	0.44	4.04	0.74	0.85
14	A₂	1051	949	0.00	0.03	0.75	0.86
15	A₂	863	779	0.00	1.99	0.75	0.86
16	A₂	790	713	0.00	11.62	0.75	0.86
17	A₂	550	497	0.00	0.35	0.75	0.86
18	A₂	149	134	0.00	0.12	0.75	0.86
19	B₁	1062	959	0.18	1.88	0.75	0.86
20	B₁	996	899	0.01	0.13	0.75	0.86
21	B₁	796	718	1.40	8.49	0.75	0.86
22	B₁	671	606	86.67	0.10	0.75	0.86
23	B₁	532	480	16.60	0.36	0.75	0.86
24	B₁	294	265	0.09	0.45	0.75	0.86
25	B₂	3340	3014	90.92	1.59	0.75	0.86
26	B₂	3327	3003	1.26	115.91	0.75	0.86
27	B₂	3308	2986	2.97	4.89	0.75	0.86
28	B₂	1673	1510	0.81	52.91	0.75	0.86
29	B₂	1594	1439	2.07	2.66	0.75	0.86
30	B₂	1523	1375	0.15	0.00	0.75	0.86
31	B₂	1430	1291	1.40	8.38	0.75	0.86
32	B₂	1297	1171	0.10	2.02	0.75	0.86
33	B₂	1062	958	6.63	38.90	0.75	0.86
34	B₂	1006	908	0.08	0.01	0.75	0.86
35	B₂	956	863	1.30	3.00	0.75	0.86
36	B₂	438	396	0.27	1.20	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	1.618
C2	1.264	1.018
C3	-1.264	1.018
C4	1.578	-0.381
C5	-1.578	-0.381
C6	0.743	-1.446
C7	-0.743	-1.446
H8	0.000	2.696
H9	2.108	1.686
H10	-2.108	1.686
H11	2.632	-0.608
H12	-2.632	-0.608
H13	1.195	-2.423
H14	-1.195	-2.423

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3992	1.3992	2.5470	2.5470	3.1525	3.1525	1.0779	2.1093	2.1093	3.4468	3.4468	4.2137	4.2137
C2	1.3992		2.5283	1.4342	3.1682	2.5185	3.1782	2.1006	1.0763	3.4378	2.1247	4.2218	3.4419	4.2293
C3	1.3992	2.5283		3.1682	1.4342	3.1782	2.5185	2.1006	3.4378	1.0763	4.2218	2.1247	4.2293	3.4419
C4	2.5470	1.4342	3.1682		3.1565	1.3530	2.5539	3.4581	2.1341	4.2265	1.0779	4.2164	2.0775	3.4435
C5	2.5470	3.1682	1.4342	3.1565		2.5539	1.3530	3.4581	4.2265	2.1341	4.2164	1.0779	3.4435	2.0775
C6	3.1525	2.5185	3.1782	1.3530	2.5539		1.4864	4.2077	3.4164	4.2355	2.0666	3.4779	1.0764	2.1703
C7	3.1525	3.1782	2.5185	2.5539	1.3530	1.4864		4.2077	4.2355	3.4164	3.4779	2.0666	2.1703	1.0764
H8	1.0779	2.1006	2.1006	3.4581	3.4581	4.2077	4.2077		2.3375	2.3375	4.2238	4.2238	5.2563	5.2563
H9	2.1093	1.0763	3.4378	2.1341	4.2265	3.4164	4.2355	2.3375		4.2163	2.3527	5.2660	4.2094	5.2719
H10	2.1093	3.4378	1.0763	4.2265	2.1341	4.2355	3.4164	2.3375	4.2163		5.2660	2.3527	5.2719	4.2094
H11	3.4468	2.1247	4.2218	1.0779	4.2164	2.0666	3.4779	4.2238	2.3527	5.2660		5.2642	2.3156	4.2355
H12	3.4468	4.2218	2.1247	4.2164	1.0779	3.4779	2.0666	4.2238	5.2660	2.3527	5.2642		4.2355	2.3156
H13	4.2137	3.4419	4.2293	2.0775	3.4435	1.0764	2.1703	5.2563	4.2094	5.2719	2.3156	4.2355		2.3893
H14	4.2137	4.2293	3.4419	3.4435	2.0775	2.1703	1.0764	5.2563	5.2719	4.2094	4.2355	2.3156	2.3893

Number	Element	Mulliken
1	C	-0.112
2	C	-0.159
3	C	-0.159
4	C	-0.121
5	C	-0.121
6	C	-0.147
7	C	-0.147
8	H	0.139
9	H	0.137
10	H	0.137
11	H	0.139
12	H	0.139
13	H	0.138
14	H	0.138

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

using model chemistry: HF/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>	186.694
(<r²>)^1/2	13.664

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

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

States and conformations

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