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	hartrees
Energy at 0K	-270.668008
Energy at 298.15K
HF Energy	-270.328605
Nuclear repulsion energy	258.138538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3208	3208	4.54
2	A₁	3196	3196	57.95
3	A₁	3167	3167	4.99
4	A₁	3161	3161	6.31
5	A₁	1625	1625	1.08
6	A₁	1569	1569	13.77
7	A₁	1494	1494	6.87
8	A₁	1301	1301	1.12
9	A₁	1205	1205	3.48
10	A₁	978	978	2.75
11	A₁	918	918	0.65
12	A₁	857	857	0.20
13	A₁	447	447	0.23
14	A₂	957	957	0.00
15	A₂	829	829	0.00
16	A₂	738	738	0.00
17	A₂	557	557	0.00
18	A₂	146	146	0.00
19	B₁	994	994	0.00
20	B₁	953	953	0.26
21	B₁	757	757	2.45
22	B₁	651	651	86.25
23	B₁	499	499	47.26
24	B₁	288	288	0.01
25	B₂	3199	3199	47.35
26	B₂	3183	3183	20.62
27	B₂	3160	3160	4.78
28	B₂	1710	1710	3.78
29	B₂	1502	1502	4.37
30	B₂	1430	1430	0.00
31	B₂	1324	1324	0.09
32	B₂	1275	1275	0.05
33	B₂	977	977	6.52
34	B₂	913	913	1.42
35	B₂	420	420	0.58
36	B₂	423i	423i	26.90

Atom	y (Å)	z (Å)
C1	0.000	1.610
C2	1.261	1.023
C3	-1.261	1.023
C4	1.568	-0.378
C5	-1.568	-0.378
C6	0.724	-1.449
C7	-0.724	-1.449
H8	0.000	2.698
H9	2.111	1.695
H10	-2.111	1.695
H11	2.629	-0.613
H12	-2.629	-0.613
H13	1.187	-2.431
H14	-1.187	-2.431

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3915	1.3915	2.5321	2.5321	3.1435	3.1435	1.0877	2.1132	2.1132	3.4433	3.4433	4.2115	4.2115
C2	1.3915		2.5229	1.4340	3.1573	2.5294	3.1703	2.0969	1.0841	3.4394	2.1324	4.2207	3.4543	4.2333
C3	1.3915	2.5229		3.1573	1.4340	3.1703	2.5294	2.0969	3.4394	1.0841	4.2207	2.1324	4.2333	3.4543
C4	2.5321	1.4340	3.1573		3.1362	1.3635	2.5299	3.4525	2.1436	4.2236	1.0870	4.2040	2.0877	3.4356
C5	2.5321	3.1573	1.4340	3.1362		2.5299	1.3635	3.4525	4.2236	2.1436	4.2040	1.0870	3.4356	2.0877
C6	3.1435	2.5294	3.1703	1.3635	2.5299		1.4480	4.2094	3.4369	4.2341	2.0807	3.4560	1.0855	2.1484
C7	3.1435	3.1703	2.5294	2.5299	1.3635	1.4480		4.2094	4.2341	3.4369	3.4560	2.0807	2.1484	1.0855
H8	1.0877	2.0969	2.0969	3.4525	3.4525	4.2094	4.2094		2.3373	2.3373	4.2279	4.2279	5.2641	5.2641
H9	2.1132	1.0841	3.4394	2.1436	4.2236	3.4369	4.2341	2.3373		4.2230	2.3659	5.2731	4.2285	5.2826
H10	2.1132	3.4394	1.0841	4.2236	2.1436	4.2341	3.4369	2.3373	4.2230		5.2731	2.3659	5.2826	4.2285
H11	3.4433	2.1324	4.2207	1.0870	4.2040	2.0807	3.4560	4.2279	2.3659	5.2731		5.2588	2.3205	4.2271
H12	3.4433	4.2207	2.1324	4.2040	1.0870	3.4560	2.0807	4.2279	5.2731	2.3659	5.2588		4.2271	2.3205
H13	4.2115	3.4543	4.2333	2.0877	3.4356	1.0855	2.1484	5.2641	4.2285	5.2826	2.3205	4.2271		2.3739
H14	4.2115	4.2333	3.4543	3.4356	2.0877	2.1484	1.0855	5.2641	5.2826	4.2285	4.2271	2.3205	2.3739

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

using model chemistry: B2PLYP=FULL/6-311G*

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: B2PLYP=FULL/6-311G*

States and conformations

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