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	hartrees
Energy at 0K	-270.119441
Energy at 298.15K
HF Energy	-269.158151
Nuclear repulsion energy	258.516723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3228	3083	9.32
2	A₁	3210	3066	34.12
3	A₁	3182	3040	2.21
4	A₁	3178	3035	5.61
5	A₁	1783	1703	23.90
6	A₁	1573	1502	9.62
7	A₁	1496	1429	4.51
8	A₁	1308	1249	2.07
9	A₁	1198	1144	1.65
10	A₁	1002	957	3.43
11	A₁	924	882	2.03
12	A₁	849	810	0.45
13	A₁	451	431	0.43
14	A₂	1033	986	0.00
15	A₂	891	851	0.00
16	A₂	743	710	0.00
17	A₂	573	547	0.00
18	A₂	127	121	0.00
19	B₁	1069	1021	0.36
20	B₁	1001	956	0.29
21	B₁	784	749	11.92
22	B₁	654	625	77.10
23	B₁	470	449	33.80
24	B₁	299	286	0.36
25	B₂	3220	3075	30.96
26	B₂	3196	3053	29.02
27	B₂	3174	3032	0.03
28	B₂	1755	1676	10.45
29	B₂	1500	1433	7.69
30	B₂	1429	1365	0.01
31	B₂	1317	1258	0.41
32	B₂	1283	1225	0.60
33	B₂	975	931	1.72
34	B₂	905	864	2.73
35	B₂	419	400	0.57
36	B₂	1755i	1676i	68.04

Atom	y (Å)	z (Å)
C1	0.000	1.613
C2	1.256	1.029
C3	-1.256	1.029
C4	1.560	-0.393
C5	-1.560	-0.393
C6	0.723	-1.442
C7	-0.723	-1.442
H8	0.000	2.703
H9	2.111	1.698
H10	-2.111	1.698
H11	2.624	-0.626
H12	-2.624	-0.626
H13	1.184	-2.427
H14	-1.184	-2.427

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3852	1.3852	2.5417	2.5417	3.1394	3.1394	1.0899	2.1130	2.1130	3.4499	3.4499	4.2106	4.2106
C2	1.3852		2.5118	1.4543	3.1549	2.5275	3.1653	2.0929	1.0857	3.4330	2.1475	4.2183	3.4572	4.2306
C3	1.3852	2.5118		3.1549	1.4543	3.1653	2.5275	2.0929	3.4330	1.0857	4.2183	2.1475	4.2306	3.4572
C4	2.5417	1.4543	3.1549		3.1206	1.3421	2.5123	3.4672	2.1620	4.2251	1.0891	4.1909	2.0690	3.4158
C5	2.5417	3.1549	1.4543	3.1206		2.5123	1.3421	3.4672	4.2251	2.1620	4.1909	1.0891	3.4158	2.0690
C6	3.1394	2.5275	3.1653	1.3421	2.5123		1.4454	4.2074	3.4327	4.2293	2.0689	3.4447	1.0882	2.1461
C7	3.1394	3.1653	2.5275	2.5123	1.3421	1.4454		4.2074	4.2293	3.4327	3.4447	2.0689	2.1461	1.0882
H8	1.0899	2.0929	2.0929	3.4672	3.4672	4.2074	4.2074		2.3386	2.3386	4.2393	4.2393	5.2654	5.2654
H9	2.1130	1.0857	3.4330	2.1620	4.2251	3.4327	4.2293	2.3386		4.2227	2.3797	5.2749	4.2280	5.2794
H10	2.1130	3.4330	1.0857	4.2251	2.1620	4.2293	3.4327	2.3386	4.2227		5.2749	2.3797	5.2794	4.2280
H11	3.4499	2.1475	4.2183	1.0891	4.1909	2.0689	3.4447	4.2393	2.3797	5.2749		5.2483	2.3064	4.2122
H12	3.4499	4.2183	2.1475	4.1909	1.0891	3.4447	2.0689	4.2393	5.2749	2.3797	5.2483		4.2122	2.3064
H13	4.2106	3.4572	4.2306	2.0690	3.4158	1.0882	2.1461	5.2654	4.2280	5.2794	2.3064	4.2122		2.3672
H14	4.2106	4.2306	3.4572	3.4158	2.0690	2.1461	1.0882	5.2654	5.2794	4.2280	4.2122	2.3064	2.3672

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

using model chemistry: CCD/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: CCD/6-311G**

States and conformations

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