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	hartrees
Energy at 0K	-270.573508
Energy at 298.15K
HF Energy	-270.276563
Nuclear repulsion energy	257.994576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3227	3060	5.75
2	A₁	3218	3052	30.00
3	A₁	3200	3035	25.74
4	A₁	3177	3014	6.34
5	A₁	1683	1596	8.05
6	A₁	1634	1549	9.36
7	A₁	1510	1432	5.89
8	A₁	1311	1243	0.95
9	A₁	1272	1206	2.65
10	A₁	981	930	1.62
11	A₁	923	875	0.74
12	A₁	864	819	0.18
13	A₁	421	400	0.28
14	A₂	1015	963	0.00
15	A₂	979	929	0.00
16	A₂	775	735	0.00
17	A₂	565	536	0.00
18	A₂	291	276	0.00
19	B₁	981	930	0.51
20	B₁	845	801	0.01
21	B₁	753	714	2.08
22	B₁	662	628	57.67
23	B₁	510	484	37.86
24	B₁	155	147	0.01
25	B₂	3216	3050	54.91
26	B₂	3184	3020	3.42
27	B₂	3177	3013	8.95
28	B₂	1638	1554	1.06
29	B₂	1517	1439	3.32
30	B₂	1441	1367	0.00
31	B₂	1333	1265	0.19
32	B₂	1251	1187	0.10
33	B₂	993	941	1.47
34	B₂	922	875	3.95
35	B₂	504	478	30.92
36	B₂	444	421	1.33

Atom	y (Å)	z (Å)
C1	0.000	1.625
C2	1.267	0.995
C3	-1.267	0.995
C4	1.588	-0.341
C5	-1.588	-0.341
C6	0.681	-1.467
C7	-0.681	-1.467
H8	0.000	2.710
H9	2.115	1.678
H10	-2.115	1.678
H11	2.645	-0.590
H12	-2.645	-0.590
H13	1.161	-2.442
H14	-1.161	-2.442

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4145	1.4145	2.5270	2.5270	3.1655	3.1655	1.0848	2.1153	2.1153	3.4494	3.4494	4.2296	4.2296
C2	1.4145		2.5332	1.3743	3.1519	2.5304	3.1392	2.1315	1.0886	3.4494	2.1003	4.2202	3.4391	4.2084
C3	1.4145	2.5332		3.1519	1.3743	3.1392	2.5304	2.1315	3.4494	1.0886	4.2202	2.1003	4.2084	3.4391
C4	2.5270	1.3743	3.1519		3.1760	1.4453	2.5331	3.4391	2.0864	4.2172	1.0855	4.2399	2.1442	3.4603
C5	2.5270	3.1519	1.3743	3.1760		2.5331	1.4453	3.4391	4.2172	2.0864	4.2399	1.0855	3.4603	2.1442
C6	3.1655	2.5304	3.1392	1.4453	2.5331		1.3627	4.2313	3.4557	4.2077	2.1501	3.4395	1.0874	2.0850
C7	3.1655	3.1392	2.5304	2.5331	1.4453	1.3627		4.2313	4.2077	3.4557	3.4395	2.1501	2.0850	1.0874
H8	1.0848	2.1315	2.1315	3.4391	3.4391	4.2313	4.2313		2.3528	2.3528	4.2284	4.2284	5.2811	5.2811
H9	2.1153	1.0886	3.4494	2.0864	4.2172	3.4557	4.2077	2.3528		4.2292	2.3289	5.2718	4.2290	5.2638
H10	2.1153	3.4494	1.0886	4.2172	2.0864	4.2077	3.4557	2.3528	4.2292		5.2718	2.3289	5.2638	4.2290
H11	3.4494	2.1003	4.2202	1.0855	4.2399	2.1501	3.4395	4.2284	2.3289	5.2718		5.2891	2.3731	4.2327
H12	3.4494	4.2202	2.1003	4.2399	1.0855	3.4395	2.1501	4.2284	5.2718	2.3289	5.2891		4.2327	2.3731
H13	4.2296	3.4391	4.2084	2.1442	3.4603	1.0874	2.0850	5.2811	4.2290	5.2638	2.3731	4.2327		2.3225
H14	4.2296	4.2084	3.4391	3.4603	2.1442	2.0850	1.0874	5.2811	5.2638	4.2290	4.2327	2.3731	2.3225

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-31G*

States and conformations

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