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	hartrees
Energy at 0K	-270.063143
Energy at 298.15K
HF Energy	-269.112894
Nuclear repulsion energy	257.428471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3064	4.32
2	A₁	3243	3053	54.71
3	A₁	3215	3026	4.36
4	A₁	3208	3020	5.35
5	A₁	1697	1597	2.49
6	A₁	1587	1494	5.41
7	A₁	1513	1424	2.25
8	A₁	1315	1238	0.83
9	A₁	1212	1141	1.53
10	A₁	979	921	1.02
11	A₁	923	869	1.46
12	A₁	851	801	0.09
13	A₁	445	419	0.32
14	A₂	960	904	0.00
15	A₂	825	777	0.00
16	A₂	739	696	0.00
17	A₂	525	495	0.00
18	A₂	131	123	0.00
19	B₁	999	940	0.01
20	B₁	950	894	0.02
21	B₁	756	712	3.31
22	B₁	647	609	65.16
23	B₁	474	446	23.67
24	B₁	279	263	0.00
25	B₂	3246	3056	45.12
26	B₂	3230	3041	21.94
27	B₂	3209	3021	4.00
28	B₂	1711	1611	4.50
29	B₂	1521	1431	2.44
30	B₂	1445	1361	0.01
31	B₂	1338	1260	0.01
32	B₂	1280	1205	0.81
33	B₂	984	926	1.11
34	B₂	910	857	0.89
35	B₂	668	629	2.82
36	B₂	417	393	0.39

Atom	y (Å)	z (Å)
C1	0.000	1.618
C2	1.263	1.027
C3	-1.263	1.027
C4	1.574	-0.384
C5	-1.574	-0.384
C6	0.731	-1.452
C7	-0.731	-1.452
H8	0.000	2.704
H9	2.113	1.697
H10	-2.113	1.697
H11	2.635	-0.615
H12	-2.635	-0.615
H13	1.191	-2.433
H14	-1.191	-2.433

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3947	1.3947	2.5462	2.5462	3.1550	3.1550	1.0860	2.1148	2.1148	3.4533	3.4533	4.2224	4.2224
C2	1.3947		2.5265	1.4442	3.1684	2.5345	3.1809	2.0996	1.0829	3.4425	2.1390	4.2293	3.4607	4.2418
C3	1.3947	2.5265		3.1684	1.4442	3.1809	2.5345	2.0996	3.4425	1.0829	4.2293	2.1390	4.2418	3.4607
C4	2.5462	1.4442	3.1684		3.1479	1.3601	2.5404	3.4656	2.1500	4.2341	1.0855	4.2148	2.0851	3.4415
C5	2.5462	3.1684	1.4442	3.1479		2.5404	1.3601	3.4656	4.2341	2.1500	4.2148	1.0855	3.4415	2.0851
C6	3.1550	2.5345	3.1809	1.3601	2.5404		1.4624	4.2190	3.4388	4.2434	2.0790	3.4681	1.0842	2.1582
C7	3.1550	3.1809	2.5345	2.5404	1.3601	1.4624		4.2190	4.2434	3.4388	3.4681	2.0790	2.1582	1.0842
H8	1.0860	2.0996	2.0996	3.4656	3.4656	4.2190	4.2190		2.3406	2.3406	4.2373	4.2373	5.2733	5.2733
H9	2.1148	1.0829	3.4425	2.1500	4.2341	3.4388	4.2434	2.3406		4.2266	2.3704	5.2810	4.2326	5.2896
H10	2.1148	3.4425	1.0829	4.2341	2.1500	4.2434	3.4388	2.3406	4.2266		5.2810	2.3704	5.2896	4.2326
H11	3.4533	2.1390	4.2293	1.0855	4.2148	2.0790	3.4681	4.2373	2.3704	5.2810		5.2691	2.3219	4.2355
H12	3.4533	4.2293	2.1390	4.2148	1.0855	3.4681	2.0790	4.2373	5.2810	2.3704	5.2691		4.2355	2.3219
H13	4.2224	3.4607	4.2418	2.0851	3.4415	1.0842	2.1582	5.2733	4.2326	5.2896	2.3219	4.2355		2.3814
H14	4.2224	4.2418	3.4607	3.4415	2.0851	2.1582	1.0842	5.2733	5.2896	4.2326	4.2355	2.3219	2.3814

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

using model chemistry: QCISD/6-31G**

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

using model chemistry: QCISD/6-31G**

States and conformations

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