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	hartrees
Energy at 0K	-268.983806
Energy at 298.15K
HF Energy	-268.782955
Nuclear repulsion energy	257.617491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3214	3214	4.41
2	A₁	3199	3199	37.98
3	A₁	3166	3166	2.78
4	A₁	3158	3158	7.24
5	A₁	1616	1616	0.06
6	A₁	1561	1561	11.07
7	A₁	1524	1524	6.79
8	A₁	1354	1354	1.04
9	A₁	1219	1219	3.21
10	A₁	966	966	2.53
11	A₁	943	943	0.32
12	A₁	846	846	0.13
13	A₁	461	461	0.21
14	A₂	1009	1009	0.00
15	A₂	856	856	0.00
16	A₂	766	766	0.00
17	A₂	572	572	0.00
18	A₂	152	152	0.00
19	B₁	1027	1027	0.00
20	B₁	1002	1002	0.53
21	B₁	781	781	1.47
22	B₁	660	660	85.69
23	B₁	519	519	53.15
24	B₁	288	288	0.01
25	B₂	3205	3205	29.13
26	B₂	3184	3184	18.37
27	B₂	3160	3160	4.14
28	B₂	1697	1697	4.66
29	B₂	1538	1538	4.61
30	B₂	1484	1484	0.00
31	B₂	1366	1366	0.02
32	B₂	1314	1314	0.05
33	B₂	969	969	5.28
34	B₂	935	935	0.28
35	B₂	434	434	0.46
36	B₂	444i	444i	14.55

Atom	y (Å)	z (Å)
C1	0.000	1.614
C2	1.263	1.025
C3	-1.263	1.025
C4	1.572	-0.381
C5	-1.572	-0.381
C6	0.728	-1.452
C7	-0.728	-1.452
H8	0.000	2.702
H9	2.115	1.696
H10	-2.115	1.696
H11	2.635	-0.611
H12	-2.635	-0.611
H13	1.185	-2.436
H14	-1.185	-2.436

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3936	1.3936	2.5398	2.5398	3.1507	3.1507	1.0881	2.1167	2.1167	3.4483	3.4483	4.2198	4.2198
C2	1.3936		2.5265	1.4398	3.1648	2.5344	3.1779	2.0992	1.0840	3.4443	2.1349	4.2274	3.4622	4.2400
C3	1.3936	2.5265		3.1648	1.4398	3.1779	2.5344	2.0992	3.4443	1.0840	4.2274	2.1349	4.2400	3.4622
C4	2.5398	1.4398	3.1648		3.1439	1.3637	2.5366	3.4605	2.1466	4.2317	1.0872	4.2128	2.0911	3.4390
C5	2.5398	3.1648	1.4398	3.1439		2.5366	1.3637	3.4605	4.2317	2.1466	4.2128	1.0872	3.4390	2.0911
C6	3.1507	2.5344	3.1779	1.3637	2.5366		1.4551	4.2169	3.4398	4.2412	2.0842	3.4657	1.0856	2.1514
C7	3.1507	3.1779	2.5344	2.5366	1.3637	1.4551		4.2169	4.2412	3.4398	3.4657	2.0842	2.1514	1.0856
H8	1.0881	2.0992	2.0992	3.4605	3.4605	4.2169	4.2169		2.3423	2.3423	4.2327	4.2327	5.2730	5.2730
H9	2.1167	1.0840	3.4443	2.1466	4.2317	3.4398	4.2412	2.3423		4.2303	2.3644	5.2802	4.2351	5.2883
H10	2.1167	3.4443	1.0840	4.2317	2.1466	4.2412	3.4398	2.3423	4.2303		5.2802	2.3644	5.2883	4.2351
H11	3.4483	2.1349	4.2274	1.0872	4.2128	2.0842	3.4657	4.2327	2.3644	5.2802		5.2692	2.3304	4.2337
H12	3.4483	4.2274	2.1349	4.2128	1.0872	3.4657	2.0842	4.2327	5.2802	2.3644	5.2692		4.2337	2.3304
H13	4.2198	3.4622	4.2400	2.0911	3.4390	1.0856	2.1514	5.2730	4.2351	5.2883	2.3304	4.2337		2.3710
H14	4.2198	4.2400	3.4622	3.4390	2.0911	2.1514	1.0856	5.2730	5.2883	4.2351	4.2337	2.3304	2.3710

Number	Element	Mulliken
1	C	-0.159
2	C	-0.227
3	C	-0.227
4	C	-0.172
5	C	-0.172
6	C	-0.201
7	C	-0.201
8	H	0.200
9	H	0.189
10	H	0.189
11	H	0.197
12	H	0.197
13	H	0.193
14	H	0.193

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

using model chemistry: B2PLYP/3-21G*

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>	186.822
(<r²>)^1/2	13.668

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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