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	hartrees
Energy at 0K	-270.353626
Energy at 298.15K
HF Energy	-269.184479
Nuclear repulsion energy	261.859678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3260	3095	6.86
2	A₁	3233	3069	15.08
3	A₁	3190	3029	2.22
4	A₁	3181	3020	3.99
5	A₁	1788	1698	80.16
6	A₁	1601	1520	14.87
7	A₁	1508	1432	6.19
8	A₁	1320	1253	3.80
9	A₁	1227	1165	5.53
10	A₁	1068	1014	8.79
11	A₁	938	890	0.91
12	A₁	857	814	0.66
13	A₁	455	432	0.36
14	A₂	1148	1090	0.00
15	A₂	969	920	0.00
16	A₂	806	765	0.00
17	A₂	674	640	0.00
18	A₂	151	144	0.00
19	B₁	1150	1092	0.20
20	B₁	1108	1052	2.73
21	B₁	859	816	4.99
22	B₁	698	663	73.40
23	B₁	547	519	49.07
24	B₁	329	312	0.43
25	B₂	3249	3085	15.71
26	B₂	3214	3051	24.71
27	B₂	3170	3010	1.29
28	B₂	1933	1835	34.61
29	B₂	1507	1431	9.82
30	B₂	1428	1356	0.01
31	B₂	1329	1262	0.08
32	B₂	1317	1250	0.77
33	B₂	992	942	5.67
34	B₂	909	863	2.40
35	B₂	421	399	0.61
36	B₂	3295i	3128i	838.17

Atom	y (Å)	z (Å)
C1	0.000	1.588
C2	1.242	1.020
C3	-1.242	1.020
C4	1.537	-0.385
C5	-1.537	-0.385
C6	0.701	-1.427
C7	-0.701	-1.427
H8	0.000	2.668
H9	2.087	1.684
H10	-2.087	1.684
H11	2.589	-0.625
H12	-2.589	-0.625
H13	1.168	-2.399
H14	-1.168	-2.399

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3658	1.3658	2.5006	2.5006	3.0955	3.0955	1.0804	2.0892	2.0892	3.4056	3.4056	4.1546	4.1546
C2	1.3658		2.4844	1.4352	3.1140	2.5063	3.1250	2.0639	1.0745	3.3948	2.1256	4.1694	3.4200	4.1833
C3	1.3658	2.4844		3.1140	1.4352	3.1250	2.5063	2.0639	3.3948	1.0745	4.1694	2.1256	4.1833	3.4200
C4	2.5006	1.4352	3.1140		3.0739	1.3363	2.4690	3.4179	2.1405	4.1728	1.0792	4.1332	2.0481	3.3728
C5	2.5006	3.1140	1.4352	3.0739		2.4690	1.3363	3.4179	4.1728	2.1405	4.1332	1.0792	3.3728	2.0481
C6	3.0955	2.5063	3.1250	1.3363	2.4690		1.4023	4.1550	3.4059	4.1777	2.0517	3.3869	1.0783	2.1068
C7	3.0955	3.1250	2.5063	2.4690	1.3363	1.4023		4.1550	4.1777	3.4059	3.3869	2.0517	2.1068	1.0783
H8	1.0804	2.0639	2.0639	3.4179	3.4179	4.1550	4.1550		2.3074	2.3074	4.1887	4.1887	5.2003	5.2003
H9	2.0892	1.0745	3.3948	2.1405	4.1728	3.4059	4.1777	2.3074		4.1740	2.3623	5.2149	4.1853	5.2218
H10	2.0892	3.3948	1.0745	4.1728	2.1405	4.1777	3.4059	2.3074	4.1740		5.2149	2.3623	5.2218	4.1853
H11	3.4056	2.1256	4.1694	1.0792	4.1332	2.0517	3.3869	4.1887	2.3623	5.2149		5.1785	2.2737	4.1554
H12	3.4056	4.1694	2.1256	4.1332	1.0792	3.3869	2.0517	4.1887	5.2149	2.3623	5.1785		4.1554	2.2737
H13	4.1546	3.4200	4.1833	2.0481	3.3728	1.0783	2.1068	5.2003	4.1853	5.2218	2.2737	4.1554		2.3361
H14	4.1546	4.1833	3.4200	3.3728	2.0481	2.1068	1.0783	5.2003	5.2218	4.1853	4.1554	2.2737	2.3361

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

using model chemistry: MP2=FULL/cc-pVTZ

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=FULL/cc-pVTZ

States and conformations

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