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	hartrees
Energy at 0K	-270.615894
Energy at 298.15K
HF Energy	-270.615894
Nuclear repulsion energy	257.425358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3113	3091	4.45
2	A₁	3100	3079	36.76
3	A₁	3068	3047	2.72
4	A₁	3060	3039	7.99
5	A₁	1580	1569	4.98
6	A₁	1499	1489	11.15
7	A₁	1427	1417	4.72
8	A₁	1243	1235	0.77
9	A₁	1158	1150	2.81
10	A₁	942	936	3.05
11	A₁	888	882	0.62
12	A₁	834	829	0.22
13	A₁	432	429	0.20
14	A₂	954	947	0.00
15	A₂	816	810	0.00
16	A₂	732	727	0.00
17	A₂	547	543	0.00
18	A₂	144	143	0.00
19	B₁	969	962	0.00
20	B₁	947	941	0.28
21	B₁	741	736	0.70
22	B₁	629	625	64.50
23	B₁	495	491	37.55
24	B₁	277	275	0.00
25	B₂	3105	3084	27.83
26	B₂	3086	3064	17.64
27	B₂	3062	3041	6.70
28	B₂	1592	1581	8.30
29	B₂	1437	1427	2.30
30	B₂	1366	1357	0.00
31	B₂	1259	1251	0.22
32	B₂	1208	1200	1.72
33	B₂	957	950	7.03
34	B₂	884	877	1.72
35	B₂	405	402	0.27
36	B₂	86i	85i	38.68

Atom	y (Å)	z (Å)
C1	0.000	1.613
C2	1.266	1.023
C3	-1.266	1.023
C4	1.572	-0.377
C5	-1.572	-0.377
C6	0.725	-1.453
C7	-0.725	-1.453
H8	0.000	2.707
H9	2.121	1.701
H10	-2.121	1.701
H11	2.640	-0.614
H12	-2.640	-0.614
H13	1.193	-2.440
H14	-1.193	-2.440

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3962	1.3962	2.5354	2.5354	3.1499	3.1499	1.0949	2.1224	2.1224	3.4537	3.4537	4.2243	4.2243
C2	1.3962		2.5313	1.4331	3.1641	2.5340	3.1771	2.1069	1.0908	3.4534	2.1378	4.2349	3.4638	4.2469
C3	1.3962	2.5313		3.1641	1.4331	3.1771	2.5340	2.1069	3.4534	1.0908	4.2349	2.1378	4.2469	3.4638
C4	2.5354	1.4331	3.1641		3.1437	1.3688	2.5367	3.4617	2.1487	4.2367	1.0941	4.2184	2.0976	3.4494
C5	2.5354	3.1641	1.4331	3.1437		2.5367	1.3688	3.4617	4.2367	2.1487	4.2184	1.0941	3.4494	2.0976
C6	3.1499	2.5340	3.1771	1.3688	2.5367		1.4509	4.2229	3.4480	4.2476	2.0899	3.4681	1.0922	2.1573
C7	3.1499	3.1771	2.5340	2.5367	1.3688	1.4509		4.2229	4.2476	3.4480	3.4681	2.0899	2.1573	1.0922
H8	1.0949	2.1069	2.1069	3.4617	3.4617	4.2229	4.2229		2.3475	2.3475	4.2431	4.2431	5.2837	5.2837
H9	2.1224	1.0908	3.4534	2.1487	4.2367	3.4480	4.2476	2.3475		4.2412	2.3725	5.2935	4.2431	5.3029
H10	2.1224	3.4534	1.0908	4.2367	2.1487	4.2476	3.4480	2.3475	4.2412		5.2935	2.3725	5.3029	4.2431
H11	3.4537	2.1378	4.2349	1.0941	4.2184	2.0899	3.4681	4.2431	2.3725	5.2935		5.2797	2.3295	4.2451
H12	3.4537	4.2349	2.1378	4.2184	1.0941	3.4681	2.0899	4.2431	5.2935	2.3725	5.2797		4.2451	2.3295
H13	4.2243	3.4638	4.2469	2.0976	3.4494	1.0922	2.1573	5.2837	4.2431	5.3029	2.3295	4.2451		2.3853
H14	4.2243	4.2469	3.4638	3.4494	2.0976	2.1573	1.0922	5.2837	5.3029	4.2431	4.2451	2.3295	2.3853

Number	Element	Mulliken
1	C	-0.053
2	C	-0.136
3	C	-0.136
4	C	-0.068
5	C	-0.068
6	C	-0.105
7	C	-0.105
8	H	0.099
9	H	0.092
10	H	0.092
11	H	0.099
12	H	0.099
13	H	0.096
14	H	0.096

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

using model chemistry: PBEPBE/cc-pVTZ

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>	187.137
(<r²>)^1/2	13.680

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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