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	hartrees
Energy at 0K	-270.352017
Energy at 298.15K	-270.345021
HF Energy	-269.096473
Nuclear repulsion energy	257.320216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3356	3356	3.26	458.91	0.11	0.20
2	A₁	3345	3345	85.01	18.58	0.21	0.35
3	A₁	3320	3320	4.64	155.68	0.75	0.86
4	A₁	3309	3309	0.33	11.23	0.11	0.20
5	A₁	1733	1733	0.44	13.42	0.12	0.22
6	A₁	1610	1610	0.45	36.05	0.75	0.86
7	A₁	1572	1572	4.60	12.43	0.63	0.77
8	A₁	1366	1366	0.11	3.78	0.28	0.44
9	A₁	1227	1227	0.03	3.82	0.24	0.39
10	A₁	971	971	1.76	2.02	0.16	0.27
11	A₁	952	952	0.00	7.82	0.33	0.49
12	A₁	837	837	0.47	5.30	0.15	0.26
13	A₁	461	461	0.43	4.00	0.74	0.85
14	A₂	1039	1039	0.00	0.01	0.75	0.86
15	A₂	849	849	0.00	1.94	0.75	0.86
16	A₂	780	780	0.00	10.26	0.75	0.86
17	A₂	548	548	0.00	0.31	0.75	0.86
18	A₂	148	148	0.00	0.11	0.75	0.86
19	B₁	1050	1050	0.20	1.77	0.75	0.86
20	B₁	983	983	0.01	0.14	0.75	0.86
21	B₁	787	787	1.47	7.45	0.75	0.86
22	B₁	666	666	83.86	0.09	0.75	0.86
23	B₁	529	529	16.79	0.33	0.75	0.86
24	B₁	292	292	0.09	0.42	0.75	0.86
25	B₂	3344	3344	92.69	1.09	0.75	0.86
26	B₂	3330	3330	0.80	117.14	0.75	0.86
27	B₂	3311	3311	2.73	4.74	0.75	0.86
28	B₂	1668	1668	0.78	51.06	0.75	0.86
29	B₂	1589	1589	1.87	2.69	0.75	0.86
30	B₂	1517	1517	0.15	0.00	0.75	0.86
31	B₂	1424	1424	1.39	8.03	0.75	0.86
32	B₂	1296	1296	0.09	2.03	0.75	0.86
33	B₂	1067	1067	6.25	36.11	0.75	0.86
34	B₂	1006	1006	0.02	0.11	0.75	0.86
35	B₂	951	951	1.45	2.34	0.75	0.86
36	B₂	435	435	0.27	1.29	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	1.620
C2	1.266	1.019
C3	-1.266	1.019
C4	1.581	-0.382
C5	-1.581	-0.382
C6	0.744	-1.448
C7	-0.744	-1.448
H8	0.000	2.700
H9	2.112	1.689
H10	-2.112	1.689
H11	2.637	-0.608
H12	-2.637	-0.608
H13	1.196	-2.427
H14	-1.196	-2.427

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4013	1.4013	2.5508	2.5508	3.1572	3.1572	1.0800	2.1129	2.1129	3.4523	3.4523	4.2206	4.2206
C2	1.4013		2.5321	1.4362	3.1731	2.5220	3.1829	2.1042	1.0785	3.4435	2.1281	4.2288	3.4476	4.2360
C3	1.4013	2.5321		3.1731	1.4362	3.1829	2.5220	2.1042	3.4435	1.0785	4.2288	2.1281	4.2360	3.4476
C4	2.5508	1.4362	3.1731		3.1617	1.3552	2.5582	3.4637	2.1375	4.2335	1.0801	4.2239	2.0815	3.4492
C5	2.5508	3.1731	1.4362	3.1617		2.5582	1.3552	3.4637	4.2335	2.1375	4.2239	1.0801	3.4492	2.0815
C6	3.1572	2.5220	3.1829	1.3552	2.5582		1.4890	4.2145	3.4218	4.2423	2.0704	3.4842	1.0785	2.1739
C7	3.1572	3.1829	2.5220	2.5582	1.3552	1.4890		4.2145	4.2423	3.4218	3.4842	2.0704	2.1739	1.0785
H8	1.0800	2.1042	2.1042	3.4637	3.4637	4.2145	4.2145		2.3415	2.3415	4.2307	4.2307	5.2652	5.2652
H9	2.1129	1.0785	3.4435	2.1375	4.2335	3.4218	4.2423	2.3415		4.2235	2.3562	5.2750	4.2167	5.2807
H10	2.1129	3.4435	1.0785	4.2335	2.1375	4.2423	3.4218	2.3415	4.2235		5.2750	2.3562	5.2807	4.2167
H11	3.4523	2.1281	4.2288	1.0801	4.2239	2.0704	3.4842	4.2307	2.3562	5.2750		5.2739	2.3206	4.2430
H12	3.4523	4.2288	2.1281	4.2239	1.0801	3.4842	2.0704	4.2307	5.2750	2.3562	5.2739		4.2430	2.3206
H13	4.2206	3.4476	4.2360	2.0815	3.4492	1.0785	2.1739	5.2652	4.2167	5.2807	2.3206	4.2430		2.3926
H14	4.2206	4.2360	3.4476	3.4492	2.0815	2.1739	1.0785	5.2652	5.2807	4.2167	4.2430	2.3206	2.3926

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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