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	hartrees
Energy at 0K	-268.155495
Energy at 298.15K
HF Energy	-267.595102
Nuclear repulsion energy	258.434276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3220	3063	9.76
2	A₁	3195	3039	28.02
3	A₁	3165	3011	0.96
4	A₁	3160	3006	7.38
5	A₁	1779	1692	29.43
6	A₁	1577	1500	18.47
7	A₁	1538	1463	4.34
8	A₁	1386	1318	3.02
9	A₁	1220	1161	2.42
10	A₁	1020	970	5.80
11	A₁	955	909	1.02
12	A₁	842	801	0.37
13	A₁	476	453	0.33
14	A₂	1114	1060	0.00
15	A₂	935	889	0.00
16	A₂	755	718	0.00
17	A₂	647	615	0.00
18	A₂	139	132	0.00
19	B₁	1117	1062	0.81
20	B₁	1059	1007	0.78
21	B₁	823	783	11.74
22	B₁	662	630	77.53
23	B₁	513	488	61.51
24	B₁	309	294	1.01
25	B₂	3212	3055	23.67
26	B₂	3180	3025	31.75
27	B₂	3156	3002	0.22
28	B₂	1755	1670	27.88
29	B₂	1549	1474	8.56
30	B₂	1498	1425	0.22
31	B₂	1383	1316	0.64
32	B₂	1349	1284	0.82
33	B₂	967	920	5.42
34	B₂	951	904	0.09
35	B₂	442	420	0.52
36	B₂	2469i	2349i	267.25

Atom	y (Å)	z (Å)
C1	0.000	1.616
C2	1.256	1.034
C3	-1.256	1.034
C4	1.558	-0.398
C5	-1.558	-0.398
C6	0.716	-1.443
C7	-0.716	-1.443
H8	0.000	2.707
H9	2.116	1.698
H10	-2.116	1.698
H11	2.623	-0.628
H12	-2.623	-0.628
H13	1.174	-2.431
H14	-1.174	-2.431

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3846	1.3846	2.5459	2.5459	3.1413	3.1413	1.0909	2.1175	2.1175	3.4520	3.4520	4.2137	4.2137
C2	1.3846		2.5126	1.4630	3.1576	2.5348	3.1660	2.0921	1.0862	3.4369	2.1518	4.2206	3.4659	4.2323
C3	1.3846	2.5126		3.1576	1.4630	3.1660	2.5348	2.0921	3.4369	1.0862	4.2206	2.1518	4.2323	3.4659
C4	2.5459	1.4630	3.1576		3.1163	1.3421	2.5029	3.4734	2.1684	4.2296	1.0899	4.1879	2.0693	3.4058
C5	2.5459	3.1576	1.4630	3.1163		2.5029	1.3421	3.4734	4.2296	2.1684	4.1879	1.0899	3.4058	2.0693
C6	3.1413	2.5348	3.1660	1.3421	2.5029		1.4322	4.2108	3.4384	4.2289	2.0740	3.4375	1.0892	2.1330
C7	3.1413	3.1660	2.5348	2.5029	1.3421	1.4322		4.2108	4.2289	3.4384	3.4375	2.0740	2.1330	1.0892
H8	1.0909	2.0921	2.0921	3.4734	3.4734	4.2108	4.2108		2.3441	2.3441	4.2429	4.2429	5.2702	5.2702
H9	2.1175	1.0862	3.4369	2.1684	4.2296	3.4384	4.2289	2.3441		4.2318	2.3805	5.2792	4.2349	5.2793
H10	2.1175	3.4369	1.0862	4.2296	2.1684	4.2289	3.4384	2.3441	4.2318		5.2792	2.3805	5.2793	4.2349
H11	3.4520	2.1518	4.2206	1.0899	4.1879	2.0740	3.4375	4.2429	2.3805	5.2792		5.2468	2.3134	4.2038
H12	3.4520	4.2206	2.1518	4.1879	1.0899	3.4375	2.0740	4.2429	5.2792	2.3805	5.2468		4.2038	2.3134
H13	4.2137	3.4659	4.2323	2.0693	3.4058	1.0892	2.1330	5.2702	4.2349	5.2793	2.3134	4.2038		2.3481
H14	4.2137	4.2323	3.4659	3.4058	2.0693	2.1330	1.0892	5.2702	5.2793	4.2349	4.2038	2.3134	2.3481

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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