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	hartrees
Energy at 0K	-269.036009
Energy at 298.15K
HF Energy	-269.036009
Nuclear repulsion energy	256.283880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3126	3098	3.70
2	A₁	3111	3083	33.58
3	A₁	3076	3048	2.66
4	A₁	3069	3041	7.49
5	A₁	1578	1564	1.38
6	A₁	1507	1493	13.06
7	A₁	1464	1450	6.81
8	A₁	1300	1288	0.83
9	A₁	1182	1171	2.27
10	A₁	937	929	2.74
11	A₁	904	896	0.42
12	A₁	829	821	0.14
13	A₁	441	437	0.17
14	A₂	959	950	0.00
15	A₂	813	806	0.00
16	A₂	734	727	0.00
17	A₂	546	541	0.00
18	A₂	145	143	0.00
19	B₁	972	963	0.00
20	B₁	952	944	0.43
21	B₁	742	735	0.78
22	B₁	634	628	83.50
23	B₁	499	495	60.14
24	B₁	272	270	0.00
25	B₂	3117	3089	24.75
26	B₂	3096	3067	16.73
27	B₂	3071	3043	6.22
28	B₂	1599	1584	8.67
29	B₂	1478	1464	4.63
30	B₂	1421	1409	0.00
31	B₂	1308	1296	0.00
32	B₂	1250	1238	1.02
33	B₂	957	948	6.55
34	B₂	897	889	0.78
35	B₂	414	410	0.24
36	B₂	98i	97i	33.93

Atom	y (Å)	z (Å)
C1	0.000	1.620
C2	1.271	1.028
C3	-1.271	1.028
C4	1.579	-0.379
C5	-1.579	-0.379
C6	0.730	-1.459
C7	-0.730	-1.459
H8	0.000	2.719
H9	2.130	1.706
H10	-2.130	1.706
H11	2.652	-0.613
H12	-2.652	-0.613
H13	1.193	-2.452
H14	-1.193	-2.452

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4021	1.4021	2.5481	2.5481	3.1646	3.1646	1.0986	2.1318	2.1318	3.4669	3.4669	4.2435	4.2435
C2	1.4021		2.5418	1.4407	3.1787	2.5451	3.1919	2.1153	1.0942	3.4678	2.1446	4.2522	3.4809	4.2640
C3	1.4021	2.5418		3.1787	1.4407	3.1919	2.5451	2.1153	3.4678	1.0942	4.2522	2.1446	4.2640	3.4809
C4	2.5481	1.4407	3.1787		3.1587	1.3738	2.5492	3.4775	2.1564	4.2551	1.0978	4.2378	2.1084	3.4616
C5	2.5481	3.1787	1.4407	3.1587		2.5492	1.3738	3.4775	4.2551	2.1564	4.2378	1.0978	3.4616	2.1084
C6	3.1646	2.5451	3.1919	1.3738	2.5492		1.4597	4.2412	3.4605	4.2654	2.1002	3.4862	1.0958	2.1643
C7	3.1646	3.1919	2.5451	2.5492	1.3738	1.4597		4.2412	4.2654	3.4605	3.4862	2.1002	2.1643	1.0958
H8	1.0986	2.1153	2.1153	3.4775	3.4775	4.2412	4.2412		2.3588	2.3588	4.2583	4.2583	5.3068	5.3068
H9	2.1318	1.0942	3.4678	2.1564	4.2551	3.4605	4.2654	2.3588		4.2601	2.3763	5.3144	4.2618	5.3225
H10	2.1318	3.4678	1.0942	4.2551	2.1564	4.2654	3.4605	2.3588	4.2601		5.3144	2.3763	5.3225	4.2618
H11	3.4669	2.1446	4.2522	1.0978	4.2378	2.1002	3.4862	4.2583	2.3763	5.3144		5.3040	2.3476	4.2624
H12	3.4669	4.2522	2.1446	4.2378	1.0978	3.4862	2.1002	4.2583	5.3144	2.3763	5.3040		4.2624	2.3476
H13	4.2435	3.4809	4.2640	2.1084	3.4616	1.0958	2.1643	5.3068	4.2618	5.3225	2.3476	4.2624		2.3863
H14	4.2435	4.2640	3.4809	3.4616	2.1084	2.1643	1.0958	5.3068	5.3225	4.2618	4.2624	2.3476	2.3863

Number	Element	Mulliken
1	C	-0.176
2	C	-0.224
3	C	-0.224
4	C	-0.184
5	C	-0.184
6	C	-0.206
7	C	-0.206
8	H	0.206
9	H	0.195
10	H	0.195
11	H	0.204
12	H	0.204
13	H	0.200
14	H	0.200

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

using model chemistry: PBEPBE/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>	188.112
(<r²>)^1/2	13.715

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

using model chemistry: PBEPBE/3-21G

States and conformations

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