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	hartrees
Energy at 0K	-269.930848
Energy at 298.15K	-269.937846
HF Energy	-269.096247
Nuclear repulsion energy	259.164083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3256	3071	13.05
2	A₁	3242	3057	7.07
3	A₁	3219	3036	32.93
4	A₁	3206	3023	3.74
5	A₁	1720	1622	34.58
6	A₁	1619	1527	0.00
7	A₁	1529	1442	11.98
8	A₁	1330	1254	2.59
9	A₁	1285	1212	1.55
10	A₁	997	940	1.40
11	A₁	938	885	1.99
12	A₁	862	813	0.57
13	A₁	425	400	0.42
14	A₂	1083	1021	0.00
15	A₂	933	879	0.00
16	A₂	831	783	0.00
17	A₂	572	539	0.00
18	A₂	299	282	0.00
19	B₁	1034	975	0.70
20	B₁	868	819	3.12
21	B₁	753	710	9.35
22	B₁	678	639	52.13
23	B₁	512	483	53.88
24	B₁	146	138	0.10
25	B₂	4642	4378	1467.27
26	B₂	3240	3056	47.04
27	B₂	3207	3025	9.93
28	B₂	3191	3009	2.14
29	B₂	1578	1488	12.75
30	B₂	1489	1404	0.62
31	B₂	1452	1369	0.00
32	B₂	1348	1271	0.27
33	B₂	1206	1137	0.40
34	B₂	988	932	0.58
35	B₂	912	860	0.29
36	B₂	456	430	0.53

Atom	y (Å)	z (Å)
C1	0.000	1.605
C2	1.263	0.981
C3	-1.263	0.981
C4	1.587	-0.331
C5	-1.587	-0.331
C6	0.684	-1.455
C7	-0.684	-1.455
H8	0.000	2.691
H9	2.110	1.665
H10	-2.110	1.665
H11	2.647	-0.570
H12	-2.647	-0.570
H13	1.168	-2.431
H14	-1.168	-2.431

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4083	1.4083	2.5033	2.5033	3.1352	3.1352	1.0862	2.1106	2.1106	3.4258	3.4258	4.2011	4.2011
C2	1.4083		2.5251	1.3517	3.1371	2.5036	3.1181	2.1257	1.0889	3.4410	2.0790	4.2058	3.4131	4.1888
C3	1.4083	2.5251		3.1371	1.3517	3.1181	2.5036	2.1257	3.4410	1.0889	4.2058	2.0790	4.1888	3.4131
C4	2.5033	1.3517	3.1371		3.1739	1.4415	2.5337	3.4136	2.0635	4.2013	1.0864	4.2405	2.1410	3.4636
C5	2.5033	3.1371	1.3517	3.1739		2.5337	1.4415	3.4136	4.2013	2.0635	4.2405	1.0864	3.4636	2.1410
C6	3.1352	2.5036	3.1181	1.4415	2.5337		1.3680	4.2020	3.4302	4.1879	2.1530	3.4463	1.0892	2.0931
C7	3.1352	3.1181	2.5036	2.5337	1.4415	1.3680		4.2020	4.1879	3.4302	3.4463	2.1530	2.0931	1.0892
H8	1.0862	2.1257	2.1257	3.4136	3.4136	4.2020	4.2020		2.3460	2.3460	4.2001	4.2001	5.2533	5.2533
H9	2.1106	1.0889	3.4410	2.0635	4.2013	3.4302	4.1879	2.3460		4.2195	2.2988	5.2555	4.2027	5.2457
H10	2.1106	3.4410	1.0889	4.2013	2.0635	4.1879	3.4302	2.3460	4.2195		5.2555	2.2988	5.2457	4.2027
H11	3.4258	2.0790	4.2058	1.0864	4.2405	2.1530	3.4463	4.2001	2.2988	5.2555		5.2936	2.3769	4.2441
H12	3.4258	4.2058	2.0790	4.2405	1.0864	3.4463	2.1530	4.2001	5.2555	2.2988	5.2936		4.2441	2.3769
H13	4.2011	3.4131	4.1888	2.1410	3.4636	1.0892	2.0931	5.2533	4.2027	5.2457	2.3769	4.2441		2.3354
H14	4.2011	4.1888	3.4131	3.4636	2.1410	2.0931	1.0892	5.2533	5.2457	4.2027	4.2441	2.3769	2.3354

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	26.294	C1	C2	H9	114.789
C1	C7	C6	77.399	C1	C7	H14	166.236
C2	C1	C7	76.307	C2	C1	H8	116.294
C2	C3	C4	24.726	C2	C3	H10	141.083
C3	C2	H9	141.083	C3	C4	C5	24.726
C3	C4	H11	167.979	C4	C3	H10	165.809
C4	C5	C6	26.327	C4	C5	H12	167.295
C5	C4	H11	167.295	C5	C6	C7	26.327
C5	C6	H13	142.692	C6	C5	H12	140.968
C6	C7	H14	116.365	C7	C1	H8	167.399
C7	C6	H13	116.365

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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