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	hartrees
Energy at 0K	-270.847158
Energy at 298.15K
HF Energy	-270.847158
Nuclear repulsion energy	255.584059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3209	3085	1.44
2	A₁	3193	3069	84.23
3	A₁	3157	3035	5.28
4	A₁	3150	3029	6.15
5	A₁	1634	1571	4.97
6	A₁	1541	1481	12.50
7	A₁	1474	1417	9.07
8	A₁	1307	1257	1.14
9	A₁	1201	1154	1.99
10	A₁	958	920	4.23
11	A₁	910	875	0.70
12	A₁	840	808	0.11
13	A₁	446	429	0.24
14	A₂	1030	991	0.00
15	A₂	884	850	0.00
16	A₂	790	760	0.00
17	A₂	570	548	0.00
18	A₂	167	161	0.00
19	B₁	1036	996	0.05
20	B₁	1022	982	1.34
21	B₁	797	766	0.66
22	B₁	664	638	132.13
23	B₁	534	513	48.18
24	B₁	291	280	0.00
25	B₂	3194	3070	74.00
26	B₂	3175	3053	19.16
27	B₂	3150	3028	4.70
28	B₂	1629	1566	10.03
29	B₂	1481	1424	6.77
30	B₂	1424	1369	0.01
31	B₂	1321	1269	0.00
32	B₂	1255	1206	1.17
33	B₂	968	931	6.90
34	B₂	904	869	1.07
35	B₂	421	405	0.28
36	B₂	51i	49i	18.02

Atom	y (Å)	z (Å)
C1	0.000	1.628
C2	1.276	1.032
C3	-1.276	1.032
C4	1.586	-0.381
C5	-1.586	-0.381
C6	0.733	-1.465
C7	-0.733	-1.465
H8	0.000	2.720
H9	2.130	1.707
H10	-2.130	1.707
H11	2.652	-0.615
H12	-2.652	-0.615
H13	1.195	-2.452
H14	-1.195	-2.452

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4083	1.4083	2.5597	2.5597	3.1779	3.1779	1.0923	2.1319	2.1319	3.4735	3.4735	4.2509	4.2509
C2	1.4083		2.5520	1.4467	3.1919	2.5549	3.2041	2.1162	1.0888	3.4727	2.1463	4.2596	3.4844	4.2709
C3	1.4083	2.5520		3.1919	1.4467	3.2041	2.5549	2.1162	3.4727	1.0888	4.2596	2.1463	4.2709	3.4844
C4	2.5597	1.4467	3.1919		3.1720	1.3791	2.5591	3.4834	2.1578	4.2629	1.0916	4.2448	2.1069	3.4671
C5	2.5597	3.1919	1.4467	3.1720		2.5591	1.3791	3.4834	4.2629	2.1578	4.2448	1.0916	3.4671	2.1069
C6	3.1779	2.5549	3.2041	1.3791	2.5591		1.4650	4.2483	3.4657	4.2724	2.0994	3.4898	1.0901	2.1656
C7	3.1779	3.2041	2.5549	2.5591	1.3791	1.4650		4.2483	4.2724	3.4657	3.4898	2.0994	2.1656	1.0901
H8	1.0923	2.1162	2.1162	3.4834	3.4834	4.2483	4.2483		2.3592	2.3592	4.2612	4.2612	5.3080	5.3080
H9	2.1319	1.0888	3.4727	2.1578	4.2629	3.4657	4.2724	2.3592		4.2609	2.3797	5.3166	4.2623	5.3246
H10	2.1319	3.4727	1.0888	4.2629	2.1578	4.2724	3.4657	2.3592	4.2609		5.3166	2.3797	5.3246	4.2623
H11	3.4735	2.1463	4.2596	1.0916	4.2448	2.0994	3.4898	4.2612	2.3797	5.3166		5.3047	2.3445	4.2633
H12	3.4735	4.2596	2.1463	4.2448	1.0916	3.4898	2.0994	4.2612	5.3166	2.3797	5.3047		4.2633	2.3445
H13	4.2509	3.4844	4.2709	2.1069	3.4671	1.0901	2.1656	5.3080	4.2623	5.3246	2.3445	4.2633		2.3902
H14	4.2509	4.2709	3.4844	3.4671	2.1069	2.1656	1.0901	5.3080	5.3246	4.2623	4.2633	2.3445	2.3902

Number	Element	Mulliken
1	C	-0.128
2	C	-0.257
3	C	-0.257
4	C	-0.155
5	C	-0.155
6	C	-0.212
7	C	-0.212
8	H	0.194
9	H	0.198
10	H	0.198
11	H	0.195
12	H	0.195
13	H	0.197
14	H	0.197

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

using model chemistry: B3LYP/SDD

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>	189.089
(<r²>)^1/2	13.751

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

using model chemistry: B3LYP/SDD

States and conformations

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