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	hartrees
Energy at 0K	-269.148064
Energy at 298.15K
HF Energy	-269.148064
Nuclear repulsion energy	257.857783

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	3349	3028	2.33	487.26	0.13	0.24
2	A₁	3337	3018	102.26	12.52	0.27	0.43
3	A₁	3313	2996	4.07	160.69	0.75	0.86
4	A₁	3302	2986	0.40	10.41	0.13	0.22
5	A₁	1728	1563	0.30	18.94	0.09	0.17
6	A₁	1610	1456	0.75	32.74	0.74	0.85
7	A₁	1577	1426	5.76	11.80	0.63	0.77
8	A₁	1370	1239	0.17	4.99	0.23	0.38
9	A₁	1223	1106	0.02	5.94	0.35	0.52
10	A₁	974	881	1.86	2.44	0.14	0.25
11	A₁	948	857	0.02	9.13	0.36	0.53
12	A₁	835	755	0.42	6.31	0.16	0.27
13	A₁	463	419	0.43	4.75	0.74	0.85
14	A₂	1044	944	0.00	0.63	0.75	0.86
15	A₂	856	774	0.00	2.15	0.75	0.86
16	A₂	784	709	0.00	3.62	0.75	0.86
17	A₂	553	500	0.00	0.59	0.75	0.86
18	A₂	147	133	0.00	0.20	0.75	0.86
19	B₁	1056	955	0.28	2.52	0.75	0.86
20	B₁	988	893	0.04	0.00	0.75	0.86
21	B₁	791	715	2.45	2.02	0.75	0.86
22	B₁	666	603	113.04	0.02	0.75	0.86
23	B₁	532	481	20.61	0.56	0.75	0.86
24	B₁	296	267	0.08	0.64	0.75	0.86
25	B₂	3336	3017	107.67	1.56	0.75	0.86
26	B₂	3322	3004	1.07	117.02	0.75	0.86
27	B₂	3303	2988	2.75	3.81	0.75	0.86
28	B₂	1670	1510	1.01	45.20	0.75	0.86
29	B₂	1593	1441	2.93	2.76	0.75	0.86
30	B₂	1524	1379	0.14	0.00	0.75	0.86
31	B₂	1429	1292	1.47	6.61	0.75	0.86
32	B₂	1291	1167	0.09	0.68	0.75	0.86
33	B₂	1025	927	8.86	39.66	0.75	0.86
34	B₂	998	903	0.35	0.29	0.75	0.86
35	B₂	946	856	0.23	9.24	0.75	0.86
36	B₂	437	395	0.23	1.52	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	1.617
C2	1.263	1.018
C3	-1.263	1.018
C4	1.577	-0.382
C5	-1.577	-0.382
C6	0.743	-1.445
C7	-0.743	-1.445
H8	0.000	2.695
H9	2.107	1.685
H10	-2.107	1.685
H11	2.631	-0.609
H12	-2.631	-0.609
H13	1.195	-2.422
H14	-1.195	-2.422

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3982	1.3982	2.5465	2.5465	3.1511	3.1511	1.0774	2.1081	2.1081	3.4461	3.4461	4.2118	4.2118
C2	1.3982		2.5265	1.4346	3.1667	2.5173	3.1765	2.0994	1.0758	3.4357	2.1250	4.2200	3.4402	4.2274
C3	1.3982	2.5265		3.1667	1.4346	3.1765	2.5173	2.0994	3.4357	1.0758	4.2200	2.1250	4.2274	3.4402
C4	2.5465	1.4346	3.1667		3.1546	1.3515	2.5520	3.4574	2.1341	4.2246	1.0775	4.2141	2.0753	3.4414
C5	2.5465	3.1667	1.4346	3.1546		2.5520	1.3515	3.4574	4.2246	2.1341	4.2141	1.0775	3.4414	2.0753
C6	3.1511	2.5173	3.1765	1.3515	2.5520		1.4855	4.2058	3.4148	4.2333	2.0649	3.4755	1.0760	2.1695
C7	3.1511	3.1765	2.5173	2.5520	1.3515	1.4855		4.2058	4.2333	3.4148	3.4755	2.0649	2.1695	1.0760
H8	1.0774	2.0994	2.0994	3.4574	3.4574	4.2058	4.2058		2.3362	2.3362	4.2229	4.2229	5.2539	5.2539
H9	2.1081	1.0758	3.4357	2.1341	4.2246	3.4148	4.2333	2.3362		4.2139	2.3531	5.2638	4.2071	5.2695
H10	2.1081	3.4357	1.0758	4.2246	2.1341	4.2333	3.4148	2.3362	4.2139		5.2638	2.3531	5.2695	4.2071
H11	3.4461	2.1250	4.2200	1.0775	4.2141	2.0649	3.4755	4.2229	2.3531	5.2638		5.2613	2.3128	4.2330
H12	3.4461	4.2200	2.1250	4.2141	1.0775	3.4755	2.0649	4.2229	5.2638	2.3531	5.2613		4.2330	2.3128
H13	4.2118	3.4402	4.2274	2.0753	3.4414	1.0760	2.1695	5.2539	4.2071	5.2695	2.3128	4.2330		2.3890
H14	4.2118	4.2274	3.4402	3.4414	2.0753	2.1695	1.0760	5.2539	5.2695	4.2071	4.2330	2.3128	2.3890

Number	Element	Mulliken
1	C	-0.189
2	C	-0.237
3	C	-0.237
4	C	-0.200
5	C	-0.200
6	C	-0.226
7	C	-0.226
8	H	0.216
9	H	0.216
10	H	0.216
11	H	0.215
12	H	0.215
13	H	0.218
14	H	0.218

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

using model chemistry: HF/6-311G*

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>	186.840
(<r²>)^1/2	13.669

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

using model chemistry: HF/6-311G*

States and conformations

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