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	hartrees
Energy at 0K	-270.820142
Energy at 298.15K
HF Energy	-270.820142
Nuclear repulsion energy	258.256294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	3062	3.98
2	A₁	3217	3051	48.15
3	A₁	3187	3022	3.59
4	A₁	3179	3015	8.39
5	A₁	1666	1580	2.58
6	A₁	1573	1492	10.60
7	A₁	1497	1420	4.72
8	A₁	1301	1234	0.94
9	A₁	1207	1144	2.19
10	A₁	979	928	1.93
11	A₁	919	872	0.85
12	A₁	862	817	0.21
13	A₁	446	423	0.25
14	A₂	1000	948	0.00
15	A₂	849	805	0.00
16	A₂	761	722	0.00
17	A₂	568	539	0.00
18	A₂	155	147	0.00
19	B₁	1015	962	0.00
20	B₁	989	938	0.43
21	B₁	774	734	0.97
22	B₁	657	623	64.88
23	B₁	516	489	39.58
24	B₁	289	274	0.00
25	B₂	3221	3055	38.04
26	B₂	3203	3038	20.99
27	B₂	3181	3017	5.90
28	B₂	1676	1589	9.14
29	B₂	1507	1429	3.18
30	B₂	1429	1355	0.01
31	B₂	1319	1251	0.00
32	B₂	1262	1197	1.39
33	B₂	991	940	3.20
34	B₂	910	863	1.36
35	B₂	418	396	0.28
36	B₂	59i	55i	7.44

Atom	y (Å)	z (Å)
C1	0.000	1.609
C2	1.261	1.021
C3	-1.261	1.021
C4	1.567	-0.378
C5	-1.567	-0.378
C6	0.725	-1.447
C7	-0.725	-1.447
H8	0.000	2.698
H9	2.113	1.694
H10	-2.113	1.694
H11	2.630	-0.612
H12	-2.630	-0.612
H13	1.188	-2.430
H14	-1.188	-2.430

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3917	1.3917	2.5302	2.5302	3.1407	3.1407	1.0890	2.1143	2.1143	3.4419	3.4419	4.2101	4.2101
C2	1.3917		2.5228	1.4315	3.1554	2.5254	3.1683	2.0983	1.0852	3.4405	2.1303	4.2199	3.4519	4.2319
C3	1.3917	2.5228		3.1554	1.4315	3.1683	2.5254	2.0983	3.4405	1.0852	4.2199	2.1303	4.2319	3.4519
C4	2.5302	1.4315	3.1554		3.1343	1.3610	2.5297	3.4516	2.1422	4.2228	1.0882	4.2036	2.0874	3.4357
C5	2.5302	3.1554	1.4315	3.1343		2.5297	1.3610	3.4516	4.2228	2.1422	4.2036	1.0882	3.4357	2.0874
C6	3.1407	2.5254	3.1683	1.3610	2.5297		1.4508	4.2078	3.4338	4.2333	2.0796	3.4577	1.0866	2.1511
C7	3.1407	3.1683	2.5254	2.5297	1.3610	1.4508		4.2078	4.2333	3.4338	3.4577	2.0796	2.1511	1.0866
H8	1.0890	2.0983	2.0983	3.4516	3.4516	4.2078	4.2078		2.3389	2.3389	4.2271	4.2271	5.2638	5.2638
H9	2.1143	1.0852	3.4405	2.1422	4.2228	3.4338	4.2333	2.3389		4.2252	2.3631	5.2733	4.2267	5.2823
H10	2.1143	3.4405	1.0852	4.2228	2.1422	4.2333	3.4338	2.3389	4.2252		5.2733	2.3631	5.2823	4.2267
H11	3.4419	2.1303	4.2199	1.0882	4.2036	2.0796	3.4577	4.2271	2.3631	5.2733		5.2598	2.3209	4.2288
H12	3.4419	4.2199	2.1303	4.2036	1.0882	3.4577	2.0796	4.2271	5.2733	2.3631	5.2598		4.2288	2.3209
H13	4.2101	3.4519	4.2319	2.0874	3.4357	1.0866	2.1511	5.2638	4.2267	5.2823	2.3209	4.2288		2.3758
H14	4.2101	4.2319	3.4519	3.4357	2.0874	2.1511	1.0866	5.2638	5.2823	4.2267	4.2288	2.3209	2.3758

Number	Element	Mulliken
1	C	-0.127
2	C	-0.202
3	C	-0.202
4	C	-0.142
5	C	-0.142
6	C	-0.176
7	C	-0.176
8	H	0.170
9	H	0.163
10	H	0.163
11	H	0.169
12	H	0.169
13	H	0.166
14	H	0.166

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

using model chemistry: mPW1PW91/6-31G*

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>	185.325
(<r²>)^1/2	13.613

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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