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	hartrees
Energy at 0K	-269.980111
Energy at 298.15K
HF Energy	-269.098554
Nuclear repulsion energy	258.813341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3228	3055	9.67
2	A₁	3211	3039	39.87
3	A₁	3184	3014	2.76
4	A₁	3180	3010	5.90
5	A₁	1816	1718	20.82
6	A₁	1598	1512	10.58
7	A₁	1524	1442	4.85
8	A₁	1340	1268	2.27
9	A₁	1223	1157	1.14
10	A₁	1019	965	3.00
11	A₁	941	891	2.23
12	A₁	862	816	0.44
13	A₁	459	434	0.44
14	A₂	1050	994	0.00
15	A₂	904	856	0.00
16	A₂	751	711	0.00
17	A₂	608	575	0.00
18	A₂	138	131	0.00
19	B₁	1078	1020	0.33
20	B₁	1014	960	0.28
21	B₁	803	760	9.78
22	B₁	662	627	65.36
23	B₁	507	480	36.28
24	B₁	307	290	0.30
25	B₂	3220	3048	35.68
26	B₂	3197	3026	31.78
27	B₂	3177	3007	0.08
28	B₂	1774	1679	11.45
29	B₂	1529	1447	8.16
30	B₂	1454	1376	0.02
31	B₂	1347	1275	0.58
32	B₂	1310	1240	0.37
33	B₂	994	941	1.39
34	B₂	923	874	2.93
35	B₂	427	404	0.56
36	B₂	1755i	1661i	60.46

Atom	y (Å)	z (Å)
C1	0.000	1.611
C2	1.254	1.027
C3	-1.254	1.027
C4	1.558	-0.392
C5	-1.558	-0.392
C6	0.721	-1.440
C7	-0.721	-1.440
H8	0.000	2.702
H9	2.112	1.696
H10	-2.112	1.696
H11	2.624	-0.624
H12	-2.624	-0.624
H13	1.182	-2.428
H14	-1.182	-2.428

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3833	1.3833	2.5374	2.5374	3.1346	3.1346	1.0915	2.1134	2.1134	3.4465	3.4465	4.2078	4.2078
C2	1.3833		2.5081	1.4514	3.1496	2.5235	3.1601	2.0927	1.0878	3.4316	2.1452	4.2146	3.4554	4.2270
C3	1.3833	2.5081		3.1496	1.4514	3.1601	2.5235	2.0927	3.4316	1.0878	4.2146	2.1452	4.2270	3.4554
C4	2.5374	1.4514	3.1496		3.1153	1.3403	2.5081	3.4645	2.1606	4.2220	1.0909	4.1877	2.0699	3.4127
C5	2.5374	3.1496	1.4514	3.1153		2.5081	1.3403	3.4645	4.2220	2.1606	4.1877	1.0909	3.4127	2.0699
C6	3.1346	2.5235	3.1601	1.3403	2.5081		1.4426	4.2043	3.4301	4.2259	2.0697	3.4429	1.0901	2.1442
C7	3.1346	3.1601	2.5235	2.5081	1.3403	1.4426		4.2043	4.2259	3.4301	3.4429	2.0697	2.1442	1.0901
H8	1.0915	2.0927	2.0927	3.4645	3.4645	4.2043	4.2043		2.3392	2.3392	4.2366	4.2366	5.2644	5.2644
H9	2.1134	1.0878	3.4316	2.1606	4.2220	3.4301	4.2259	2.3392		4.2235	2.3760	5.2732	4.2273	5.2775
H10	2.1134	3.4316	1.0878	4.2220	2.1606	4.2259	3.4301	2.3392	4.2235		5.2732	2.3760	5.2775	4.2273
H11	3.4465	2.1452	4.2146	1.0909	4.1877	2.0697	3.4429	4.2366	2.3760	5.2732		5.2472	2.3091	4.2110
H12	3.4465	4.2146	2.1452	4.1877	1.0909	3.4429	2.0697	4.2366	5.2732	2.3760	5.2472		4.2110	2.3091
H13	4.2078	3.4554	4.2270	2.0699	3.4127	1.0901	2.1442	5.2644	4.2273	5.2775	2.3091	4.2110		2.3633
H14	4.2078	4.2270	3.4554	3.4127	2.0699	2.1442	1.0901	5.2644	5.2775	4.2273	4.2110	2.3091	2.3633

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

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

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