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	hartrees
Energy at 0K	-270.007105
Energy at 298.15K
HF Energy	-269.099921
Nuclear repulsion energy	257.137006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3207	3054	3.79
2	A₁	3195	3043	53.72
3	A₁	3168	3016	4.10
4	A₁	3161	3011	5.00
5	A₁	1695	1614	2.11
6	A₁	1584	1508	6.27
7	A₁	1510	1438	3.69
8	A₁	1319	1256	0.93
9	A₁	1216	1158	1.15
10	A₁	980	933	1.32
11	A₁	926	882	1.47
12	A₁	851	811	0.08
13	A₁	447	425	0.31
14	A₂	951	905	0.00
15	A₂	822	782	0.00
16	A₂	736	701	0.00
17	A₂	540	515	0.00
18	A₂	135	129	0.00
19	B₁	990	943	0.01
20	B₁	941	896	0.00
21	B₁	755	719	4.47
22	B₁	646	615	72.72
23	B₁	490	467	28.28
24	B₁	283	270	0.00
25	B₂	3198	3046	45.14
26	B₂	3182	3030	20.60
27	B₂	3162	3011	3.50
28	B₂	1709	1627	5.07
29	B₂	1517	1445	4.14
30	B₂	1440	1372	0.01
31	B₂	1341	1277	0.03
32	B₂	1283	1222	0.52
33	B₂	985	938	1.40
34	B₂	913	870	0.86
35	B₂	671	639	2.72
36	B₂	419	399	0.37

Atom	y (Å)	z (Å)
C1	0.000	1.618
C2	1.264	1.027
C3	-1.264	1.027
C4	1.575	-0.384
C5	-1.575	-0.384
C6	0.731	-1.452
C7	-0.731	-1.452
H8	0.000	2.710
H9	2.119	1.701
H10	-2.119	1.701
H11	2.641	-0.616
H12	-2.641	-0.616
H13	1.193	-2.440
H14	-1.193	-2.440

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3951	1.3951	2.5473	2.5473	3.1561	3.1561	1.0922	2.1206	2.1206	3.4595	3.4595	4.2298	4.2298
C2	1.3951		2.5273	1.4449	3.1697	2.5354	3.1820	2.1050	1.0891	3.4492	2.1441	4.2365	3.4676	4.2489
C3	1.3951	2.5273		3.1697	1.4449	3.1820	2.5354	2.1050	3.4492	1.0891	4.2365	2.1441	4.2489	3.4676
C4	2.5473	1.4449	3.1697		3.1492	1.3606	2.5413	3.4721	2.1552	4.2416	1.0917	4.2224	2.0910	3.4475
C5	2.5473	3.1697	1.4449	3.1492		2.5413	1.3606	3.4721	4.2416	2.1552	4.2224	1.0917	3.4475	2.0910
C6	3.1561	2.5354	3.1820	1.3606	2.5413		1.4630	4.2262	3.4449	4.2506	2.0849	3.4750	1.0904	2.1631
C7	3.1561	3.1820	2.5354	2.5413	1.3606	1.4630		4.2262	4.2506	3.4449	3.4750	2.0849	2.1631	1.0904
H8	1.0922	2.1050	2.1050	3.4721	3.4721	4.2262	4.2262		2.3470	2.3470	4.2475	4.2475	5.2867	5.2867
H9	2.1206	1.0891	3.4492	2.1552	4.2416	3.4449	4.2506	2.3470		4.2380	2.3753	5.2943	4.2435	5.3026
H10	2.1206	3.4492	1.0891	4.2416	2.1552	4.2506	3.4449	2.3470	4.2380		5.2943	2.3753	5.3026	4.2435
H11	3.4595	2.1441	4.2365	1.0917	4.2224	2.0849	3.4750	4.2475	2.3753	5.2943		5.2828	2.3293	4.2460
H12	3.4595	4.2365	2.1441	4.2224	1.0917	3.4750	2.0849	4.2475	5.2943	2.3753	5.2828		4.2460	2.3293
H13	4.2298	3.4676	4.2489	2.0910	3.4475	1.0904	2.1631	5.2867	4.2435	5.3026	2.3293	4.2460		2.3857
H14	4.2298	4.2489	3.4676	3.4475	2.0910	2.1631	1.0904	5.2867	5.3026	4.2435	4.2460	2.3293	2.3857

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)