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	hartrees
Energy at 0K	-268.987338
Energy at 298.15K
HF Energy	-268.782964
Nuclear repulsion energy	257.631071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3214	3059	4.40
2	A₁	3199	3046	37.92
3	A₁	3166	3014	2.77
4	A₁	3159	3007	7.23
5	A₁	1616	1539	0.06
6	A₁	1561	1486	11.08
7	A₁	1524	1451	6.79
8	A₁	1354	1289	1.04
9	A₁	1219	1161	3.21
10	A₁	966	919	2.53
11	A₁	943	898	0.32
12	A₁	846	805	0.13
13	A₁	461	439	0.21
14	A₂	1009	961	0.00
15	A₂	856	815	0.00
16	A₂	767	730	0.00
17	A₂	572	545	0.00
18	A₂	152	145	0.00
19	B₁	1028	978	0.00
20	B₁	1003	955	0.53
21	B₁	781	743	1.46
22	B₁	661	629	85.79
23	B₁	520	495	53.06
24	B₁	288	274	0.01
25	B₂	3205	3051	29.08
26	B₂	3185	3032	18.36
27	B₂	3161	3009	4.14
28	B₂	1697	1615	4.66
29	B₂	1538	1464	4.61
30	B₂	1484	1413	0.00
31	B₂	1366	1301	0.02
32	B₂	1314	1251	0.05
33	B₂	969	923	5.29
34	B₂	935	891	0.28
35	B₂	434	413	0.47
36	B₂	444i	423i	14.63

Atom	y (Å)	z (Å)
C1	0.000	1.614
C2	1.263	1.025
C3	-1.263	1.025
C4	1.572	-0.381
C5	-1.572	-0.381
C6	0.727	-1.452
C7	-0.727	-1.452
H8	0.000	2.702
H9	2.115	1.696
H10	-2.115	1.696
H11	2.634	-0.611
H12	-2.634	-0.611
H13	1.185	-2.436
H14	-1.185	-2.436

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3936	1.3936	2.5396	2.5396	3.1506	3.1506	1.0880	2.1166	2.1166	3.4481	3.4481	4.2196	4.2196
C2	1.3936		2.5264	1.4397	3.1647	2.5342	3.1778	2.0992	1.0840	3.4441	2.1348	4.2271	3.4621	4.2398
C3	1.3936	2.5264		3.1647	1.4397	3.1778	2.5342	2.0992	3.4441	1.0840	4.2271	2.1348	4.2398	3.4621
C4	2.5396	1.4397	3.1647		3.1437	1.3636	2.5364	3.4604	2.1465	4.2315	1.0872	4.2126	2.0910	3.4389
C5	2.5396	3.1647	1.4397	3.1437		2.5364	1.3636	3.4604	4.2315	2.1465	4.2126	1.0872	3.4389	2.0910
C6	3.1506	2.5342	3.1778	1.3636	2.5364		1.4550	4.2167	3.4396	4.2410	2.0841	3.4655	1.0856	2.1513
C7	3.1506	3.1778	2.5342	2.5364	1.3636	1.4550		4.2167	4.2410	3.4396	3.4655	2.0841	2.1513	1.0856
H8	1.0880	2.0992	2.0992	3.4604	3.4604	4.2167	4.2167		2.3422	2.3422	4.2325	4.2325	5.2727	5.2727
H9	2.1166	1.0840	3.4441	2.1465	4.2315	3.4396	4.2410	2.3422		4.2301	2.3643	5.2800	4.2349	5.2880
H10	2.1166	3.4441	1.0840	4.2315	2.1465	4.2410	3.4396	2.3422	4.2301		5.2800	2.3643	5.2880	4.2349
H11	3.4481	2.1348	4.2271	1.0872	4.2126	2.0841	3.4655	4.2325	2.3643	5.2800		5.2689	2.3303	4.2335
H12	3.4481	4.2271	2.1348	4.2126	1.0872	3.4655	2.0841	4.2325	5.2800	2.3643	5.2689		4.2335	2.3303
H13	4.2196	3.4621	4.2398	2.0910	3.4389	1.0856	2.1513	5.2727	4.2349	5.2880	2.3303	4.2335		2.3709
H14	4.2196	4.2398	3.4621	3.4389	2.0910	2.1513	1.0856	5.2727	5.2880	4.2349	4.2335	2.3303	2.3709

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

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C7H7 (cycloheptatrienyl radical)

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

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