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	hartrees
Energy at 0K	-42.448438
Energy at 298.15K
HF Energy	-42.448438
Nuclear repulsion energy	130.092486

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	3354	3030	3.26	501.96	0.12	0.22
2	A₁	3344	3021	104.64	16.34	0.21	0.35
3	A₁	3321	3000	3.94	151.43	0.75	0.86
4	A₁	3310	2990	0.39	9.14	0.13	0.22
5	A₁	1705	1541	0.02	22.58	0.09	0.16
6	A₁	1592	1438	0.62	33.13	0.73	0.85
7	A₁	1564	1413	4.67	14.47	0.64	0.78
8	A₁	1353	1222	0.21	5.51	0.23	0.37
9	A₁	1209	1092	0.00	7.29	0.35	0.51
10	A₁	963	870	1.82	2.51	0.14	0.24
11	A₁	937	847	0.00	9.96	0.34	0.51
12	A₁	823	744	0.47	6.29	0.15	0.26
13	A₁	457	413	0.40	5.58	0.74	0.85
14	A₂	1076	972	0.00	1.55	0.75	0.86
15	A₂	879	794	0.00	2.33	0.75	0.86
16	A₂	801	724	0.00	1.59	0.75	0.86
17	A₂	561	507	0.00	0.72	0.75	0.86
18	A₂	154	139	0.00	0.26	0.75	0.86
19	B₁	1078	974	0.21	3.41	0.75	0.86
20	B₁	1018	920	0.00	0.00	0.75	0.86
21	B₁	803	725	1.80	0.62	0.75	0.86
22	B₁	670	605	121.45	0.00	0.75	0.86
23	B₁	545	492	19.55	0.68	0.75	0.86
24	B₁	299	270	0.08	0.82	0.75	0.86
25	B₂	3343	3020	112.16	0.56	0.75	0.86
26	B₂	3329	3007	0.44	109.25	0.75	0.86
27	B₂	3312	2992	1.78	3.50	0.75	0.86
28	B₂	1648	1489	0.62	50.22	0.75	0.86
29	B₂	1579	1426	1.77	3.21	0.75	0.86
30	B₂	1510	1364	0.16	0.00	0.75	0.86
31	B₂	1412	1276	1.65	7.41	0.75	0.86
32	B₂	1275	1152	0.06	0.47	0.75	0.86
33	B₂	1017	918	9.08	45.42	0.75	0.86
34	B₂	985	889	0.79	1.22	0.75	0.86
35	B₂	938	848	0.26	9.09	0.75	0.86
36	B₂	432	390	0.20	1.83	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	1.628
C2	1.272	1.025
C3	-1.272	1.025
C4	1.588	-0.384
C5	-1.588	-0.384
C6	0.748	-1.455
C7	-0.748	-1.455
H8	0.000	2.707
H9	2.117	1.693
H10	-2.117	1.693
H11	2.643	-0.612
H12	-2.643	-0.612
H13	1.200	-2.433
H14	-1.200	-2.433

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4077	1.4077	2.5633	2.5633	3.1721	3.1721	1.0793	2.1183	2.1183	3.4642	3.4642	4.2348	4.2348
C2	1.4077		2.5436	1.4441	3.1878	2.5341	3.1978	2.1092	1.0779	3.4544	2.1348	4.2428	3.4586	4.2505
C3	1.4077	2.5436		3.1878	1.4441	3.1978	2.5341	2.1092	3.4544	1.0779	4.2428	2.1348	4.2505	3.4586
C4	2.5633	1.4441	3.1878		3.1753	1.3604	2.5689	3.4756	2.1442	4.2478	1.0793	4.2365	2.0850	3.4596
C5	2.5633	3.1878	1.4441	3.1753		2.5689	1.3604	3.4756	4.2478	2.1442	4.2365	1.0793	3.4596	2.0850
C6	3.1721	2.5341	3.1978	1.3604	2.5689		1.4954	4.2286	3.4330	4.2565	2.0740	3.4937	1.0780	2.1798
C7	3.1721	3.1978	2.5341	2.5689	1.3604	1.4954		4.2286	4.2565	3.4330	3.4937	2.0740	2.1798	1.0780
H8	1.0793	2.1092	2.1092	3.4756	3.4756	4.2286	4.2286		2.3476	2.3476	4.2427	4.2427	5.2787	5.2787
H9	2.1183	1.0779	3.4544	2.1442	4.2478	3.4330	4.2565	2.3476		4.2345	2.3642	5.2888	4.2272	5.2946
H10	2.1183	3.4544	1.0779	4.2478	2.1442	4.2565	3.4330	2.3476	4.2345		5.2888	2.3642	5.2946	4.2272
H11	3.4642	2.1348	4.2428	1.0793	4.2365	2.0740	3.4937	4.2427	2.3642	5.2888		5.2855	2.3235	4.2527
H12	3.4642	4.2428	2.1348	4.2365	1.0793	3.4937	2.0740	4.2427	5.2888	2.3642	5.2855		4.2527	2.3235
H13	4.2348	3.4586	4.2505	2.0850	3.4596	1.0780	2.1798	5.2787	4.2272	5.2946	2.3235	4.2527		2.4003
H14	4.2348	4.2505	3.4586	3.4596	2.0850	2.1798	1.0780	5.2787	5.2946	4.2272	4.2527	2.3235	2.4003

Number	Element	Mulliken
1	C	-0.177
2	C	-0.241
3	C	-0.241
4	C	-0.190
5	C	-0.190
6	C	-0.227
7	C	-0.227
8	H	0.212
9	H	0.214
10	H	0.214
11	H	0.212
12	H	0.212
13	H	0.215
14	H	0.215

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

using model chemistry: HF/CEP-121G*

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>	151.416
(<r²>)^1/2	12.305

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

using model chemistry: HF/CEP-121G*

States and conformations

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