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	hartrees
Energy at 0K	-269.122258
Energy at 298.15K
HF Energy	-269.122258
Nuclear repulsion energy	257.589309

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	3355	3034	2.85	479.41	0.13	0.24
2	A₁	3345	3024	72.40	20.95	0.22	0.36
3	A₁	3320	3002	4.04	148.71	0.75	0.86
4	A₁	3310	2993	0.43	12.71	0.14	0.24
5	A₁	1730	1564	0.01	41.76	0.04	0.07
6	A₁	1612	1458	0.64	39.93	0.73	0.84
7	A₁	1576	1425	5.41	13.44	0.54	0.71
8	A₁	1369	1238	0.23	6.19	0.16	0.28
9	A₁	1227	1109	0.00	8.85	0.28	0.44
10	A₁	976	882	1.95	2.84	0.10	0.18
11	A₁	954	862	0.02	12.97	0.26	0.42
12	A₁	840	760	0.50	6.46	0.13	0.23
13	A₁	464	420	0.43	5.60	0.73	0.85
14	A₂	1056	955	0.00	1.45	0.75	0.86
15	A₂	869	786	0.00	1.07	0.75	0.86
16	A₂	795	719	0.00	0.00	0.75	0.86
17	A₂	554	501	0.00	0.87	0.75	0.86
18	A₂	146	132	0.00	0.22	0.75	0.86
19	B₁	1068	965	0.34	2.86	0.75	0.86
20	B₁	1003	907	0.04	0.02	0.75	0.86
21	B₁	800	723	2.52	0.15	0.75	0.86
22	B₁	670	606	131.50	0.00	0.75	0.86
23	B₁	538	486	20.06	0.84	0.75	0.86
24	B₁	296	268	0.08	0.87	0.75	0.86
25	B₂	3343	3023	79.62	1.54	0.75	0.86
26	B₂	3331	3012	0.89	103.77	0.75	0.86
27	B₂	3312	2995	2.18	4.49	0.75	0.86
28	B₂	1672	1511	0.84	56.18	0.75	0.86
29	B₂	1591	1438	2.24	2.86	0.75	0.86
30	B₂	1522	1376	0.15	0.00	0.75	0.86
31	B₂	1426	1290	1.88	8.32	0.75	0.86
32	B₂	1295	1171	0.04	0.65	0.75	0.86
33	B₂	1035	936	12.50	52.09	0.75	0.86
34	B₂	1003	907	0.26	0.30	0.75	0.86
35	B₂	952	861	0.24	7.00	0.75	0.86
36	B₂	438	396	0.19	2.31	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	1.619
C2	1.265	1.019
C3	-1.265	1.019
C4	1.579	-0.382
C5	-1.579	-0.382
C6	0.742	-1.447
C7	-0.742	-1.447
H8	0.000	2.697
H9	2.109	1.687
H10	-2.109	1.687
H11	2.632	-0.609
H12	-2.632	-0.609
H13	1.195	-2.424
H14	-1.195	-2.424

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4001	1.4001	2.5488	2.5488	3.1550	3.1550	1.0777	2.1101	2.1101	3.4487	3.4487	4.2159	4.2159
C2	1.4001		2.5299	1.4356	3.1702	2.5211	3.1801	2.1012	1.0762	3.4394	2.1260	4.2237	3.4438	4.2314
C3	1.4001	2.5299		3.1702	1.4356	3.1801	2.5211	2.1012	3.4394	1.0762	4.2237	2.1260	4.2314	3.4438
C4	2.5488	1.4356	3.1702		3.1579	1.3547	2.5543	3.4598	2.1353	4.2284	1.0777	4.2175	2.0781	3.4444
C5	2.5488	3.1702	1.4356	3.1579		2.5543	1.3547	3.4598	4.2284	2.1353	4.2175	1.0777	3.4444	2.0781
C6	3.1550	2.5211	3.1801	1.3547	2.5543		1.4850	4.2101	3.4190	4.2371	2.0676	3.4775	1.0763	2.1694
C7	3.1550	3.1801	2.5211	2.5543	1.3547	1.4850		4.2101	4.2371	3.4190	3.4775	2.0676	2.1694	1.0763
H8	1.0777	2.1012	2.1012	3.4598	3.4598	4.2101	4.2101		2.3384	2.3384	4.2257	4.2257	5.2583	5.2583
H9	2.1101	1.0762	3.4394	2.1353	4.2284	3.4190	4.2371	2.3384		4.2180	2.3545	5.2679	4.2112	5.2737
H10	2.1101	3.4394	1.0762	4.2284	2.1353	4.2371	3.4190	2.3384	4.2180		5.2679	2.3545	5.2737	4.2112
H11	3.4487	2.1260	4.2237	1.0777	4.2175	2.0676	3.4775	4.2257	2.3545	5.2679		5.2649	2.3156	4.2357
H12	3.4487	4.2237	2.1260	4.2175	1.0777	3.4775	2.0676	4.2257	5.2679	2.3545	5.2649		4.2357	2.3156
H13	4.2159	3.4438	4.2314	2.0781	3.4444	1.0763	2.1694	5.2583	4.2112	5.2737	2.3156	4.2357		2.3893
H14	4.2159	4.2314	3.4438	3.4444	2.0781	2.1694	1.0763	5.2583	5.2737	4.2112	4.2357	2.3156	2.3893

Number	Element	Mulliken
1	C	-0.175
2	C	-0.127
3	C	-0.127
4	C	-0.179
5	C	-0.179
6	C	-0.146
7	C	-0.146
8	H	0.154
9	H	0.153
10	H	0.153
11	H	0.154
12	H	0.154
13	H	0.155
14	H	0.155

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

using model chemistry: HF/6-31+G**

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>	187.483
(<r²>)^1/2	13.692

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

using model chemistry: HF/6-31+G**

States and conformations

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