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	hartrees
Energy at 0K	-270.841162
Energy at 298.15K
HF Energy	-270.841162
Nuclear repulsion energy	258.801348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3217	3072	3.52
2	A₁	3205	3060	35.23
3	A₁	3173	3029	3.04
4	A₁	3165	3022	6.89
5	A₁	1653	1578	2.70
6	A₁	1550	1480	10.66
7	A₁	1476	1409	4.90
8	A₁	1283	1225	0.76
9	A₁	1194	1140	2.47
10	A₁	970	926	1.83
11	A₁	914	873	0.93
12	A₁	856	818	0.22
13	A₁	444	424	0.25
14	A₂	1007	961	0.00
15	A₂	856	817	0.00
16	A₂	767	732	0.00
17	A₂	574	548	0.00
18	A₂	158	151	0.00
19	B₁	1020	974	0.00
20	B₁	996	951	0.35
21	B₁	780	745	0.77
22	B₁	660	630	53.45
23	B₁	522	498	31.49
24	B₁	291	278	0.00
25	B₂	3209	3064	27.26
26	B₂	3191	3046	17.19
27	B₂	3167	3024	4.90
28	B₂	1656	1581	9.08
29	B₂	1486	1418	3.46
30	B₂	1410	1346	0.01
31	B₂	1299	1240	0.00
32	B₂	1249	1192	1.50
33	B₂	983	939	3.22
34	B₂	905	864	1.47
35	B₂	415	396	0.29
36	B₂	55i	52i	9.34

Atom	y (Å)	z (Å)
C1	0.000	1.605
C2	1.258	1.019
C3	-1.258	1.019
C4	1.563	-0.377
C5	-1.563	-0.377
C6	0.724	-1.444
C7	-0.724	-1.444
H8	0.000	2.693
H9	2.109	1.691
H10	-2.109	1.691
H11	2.625	-0.611
H12	-2.625	-0.611
H13	1.186	-2.426
H14	-1.186	-2.426

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3882	1.3882	2.5244	2.5244	3.1333	3.1333	1.0883	2.1104	2.1104	3.4356	3.4356	4.2018	4.2018
C2	1.3882		2.5166	1.4287	3.1481	2.5195	3.1612	2.0946	1.0842	3.4335	2.1272	4.2118	3.4454	4.2239
C3	1.3882	2.5166		3.1481	1.4287	3.1612	2.5195	2.0946	3.4335	1.0842	4.2118	2.1272	4.2239	3.4454
C4	2.5244	1.4287	3.1481		3.1269	1.3571	2.5240	3.4455	2.1389	4.2145	1.0875	4.1954	2.0833	3.4291
C5	2.5244	3.1481	1.4287	3.1269		2.5240	1.3571	3.4455	4.2145	2.1389	4.1954	1.0875	3.4291	2.0833
C6	3.1333	2.5195	3.1612	1.3571	2.5240		1.4484	4.1997	3.4269	4.2252	2.0756	3.4516	1.0857	2.1483
C7	3.1333	3.1612	2.5195	2.5240	1.3571	1.4484		4.1997	4.2252	3.4269	3.4516	2.0756	2.1483	1.0857
H8	1.0883	2.0946	2.0946	3.4455	3.4455	4.1997	4.1997		2.3347	2.3347	4.2203	4.2203	5.2549	5.2549
H9	2.1104	1.0842	3.4335	2.1389	4.2145	3.4269	4.2252	2.3347		4.2174	2.3595	5.2642	4.2192	5.2733
H10	2.1104	3.4335	1.0842	4.2145	2.1389	4.2252	3.4269	2.3347	4.2174		5.2642	2.3595	5.2733	4.2192
H11	3.4356	2.1272	4.2118	1.0875	4.1954	2.0756	3.4516	4.2203	2.3595	5.2642		5.2509	2.3163	4.2218
H12	3.4356	4.2118	2.1272	4.1954	1.0875	3.4516	2.0756	4.2203	5.2642	2.3595	5.2509		4.2218	2.3163
H13	4.2018	3.4454	4.2239	2.0833	3.4291	1.0857	2.1483	5.2549	4.2192	5.2733	2.3163	4.2218		2.3726
H14	4.2018	4.2239	3.4454	3.4291	2.0833	2.1483	1.0857	5.2549	5.2733	4.2192	4.2218	2.3163	2.3726

Number	Element	Mulliken
1	C	-0.068
2	C	-0.176
3	C	-0.176
4	C	-0.089
5	C	-0.089
6	C	-0.138
7	C	-0.138
8	H	0.129
9	H	0.121
10	H	0.121
11	H	0.128
12	H	0.128
13	H	0.124
14	H	0.124

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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>	184.662
(<r²>)^1/2	13.589

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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