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	hartrees
Energy at 0K	-267.224706
Energy at 298.15K
HF Energy	-267.224706
Nuclear repulsion energy	253.916012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3399	3105	0.11
2	A₁	3385	3092	4.31
3	A₁	3359	3068	2.61
4	A₁	3353	3063	0.76
5	A₁	1682	1537	0.39
6	A₁	1588	1451	10.28
7	A₁	1526	1394	7.65
8	A₁	1319	1205	0.60
9	A₁	1217	1112	3.22
10	A₁	982	897	0.01
11	A₁	923	843	0.77
12	A₁	868	793	0.30
13	A₁	449	410	0.09
14	A₂	1005	918	0.00
15	A₂	853	780	0.00
16	A₂	761	695	0.00
17	A₂	549	501	0.00
18	A₂	171	156	0.00
19	B₁	1021	933	0.00
20	B₁	993	907	0.17
21	B₁	772	705	0.31
22	B₁	651	594	32.78
23	B₁	501	458	25.77
24	B₁	273	249	0.00
25	B₂	3390	3097	6.08
26	B₂	3375	3084	0.01
27	B₂	3349	3060	1.17
28	B₂	1696	1549	8.07
29	B₂	1538	1405	5.66
30	B₂	1456	1330	0.00
31	B₂	1332	1217	0.01
32	B₂	1279	1169	1.40
33	B₂	999	912	0.46
34	B₂	911	832	1.11
35	B₂	423	386	0.15
36	B₂	22	20	28.81

Atom	y (Å)	z (Å)
C1	0.000	1.637
C2	1.281	1.038
C3	-1.281	1.038
C4	1.595	-0.386
C5	-1.595	-0.386
C6	0.740	-1.471
C7	-0.740	-1.471
H8	0.000	2.745
H9	2.148	1.720
H10	-2.148	1.720
H11	2.677	-0.619
H12	-2.677	-0.619
H13	1.204	-2.474
H14	-1.204	-2.474

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4141	1.4141	2.5754	2.5754	3.1948	3.1948	1.1085	2.1499	2.1499	3.5008	3.5008	4.2837	4.2837
C2	1.4141		2.5623	1.4580	3.2089	2.5672	3.2220	2.1343	1.1030	3.4965	2.1668	4.2913	3.5133	4.3027
C3	1.4141	2.5623		3.2089	1.4580	3.2220	2.5672	2.1343	3.4965	1.1030	4.2913	2.1668	4.3027	3.5133
C4	2.5754	1.4580	3.2089		3.1891	1.3817	2.5744	3.5136	2.1772	4.2945	1.1076	4.2783	2.1248	3.4919
C5	2.5754	3.2089	1.4580	3.1891		2.5744	1.3817	3.5136	4.2945	2.1772	4.2783	1.1076	3.4919	2.1248
C6	3.1948	2.5672	3.2220	1.3817	2.5744		1.4795	4.2809	3.4882	4.3040	2.1169	3.5219	1.1052	2.1872
C7	3.1948	3.2220	2.5672	2.5744	1.3817	1.4795		4.2809	4.3040	3.4882	3.5219	2.1169	2.1872	1.1052
H8	1.1085	2.1343	2.1343	3.5136	3.5136	4.2809	4.2809		2.3804	2.3804	4.2994	4.2994	5.3566	5.3566
H9	2.1499	1.1030	3.4965	2.1772	4.2945	3.4882	4.3040	2.3804		4.2966	2.3978	5.3625	4.2992	5.3692
H10	2.1499	3.4965	1.1030	4.2945	2.1772	4.3040	3.4882	2.3804	4.2966		5.3625	2.3978	5.3692	4.2992
H11	3.5008	2.1668	4.2913	1.1076	4.2783	2.1169	3.5219	4.2994	2.3978	5.3625		5.3548	2.3694	4.3020
H12	3.5008	4.2913	2.1668	4.2783	1.1076	3.5219	2.1169	4.2994	5.3625	2.3978	5.3548		4.3020	2.3694
H13	4.2837	3.5133	4.3027	2.1248	3.4919	1.1052	2.1872	5.3566	4.2992	5.3692	2.3694	4.3020		2.4078
H14	4.2837	4.3027	3.5133	3.4919	2.1248	2.1872	1.1052	5.3566	5.3692	4.2992	4.3020	2.3694	2.4078

Number	Element	Mulliken
1	C	-0.068
2	C	-0.098
3	C	-0.098
4	C	-0.072
5	C	-0.072
6	C	-0.086
7	C	-0.086
8	H	0.087
9	H	0.078
10	H	0.078
11	H	0.086
12	H	0.086
13	H	0.082
14	H	0.082

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

using model chemistry: PBEPBE/STO-3G

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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<r²>	189.456
(<r²>)^1/2	13.764

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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