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	hartrees
Energy at 0K	-270.203816
Energy at 298.15K
HF Energy	-269.127351
Nuclear repulsion energy	257.991834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3235	3064	3.81
2	A₁	3223	3053	31.60
3	A₁	3193	3025	3.26
4	A₁	3186	3018	3.94
5	A₁	1681	1592	2.57
6	A₁	1564	1481	6.58
7	A₁	1493	1414	3.46
8	A₁	1298	1230	0.76
9	A₁	1201	1137	1.67
10	A₁	969	918	1.28
11	A₁	917	869	1.55
12	A₁	845	800	0.11
13	A₁	442	419	0.32
14	A₂	1015	962	0.00
15	A₂	863	818	0.00
16	A₂	773	733	0.00
17	A₂	567	538	0.00
18	A₂	149	141	0.00
19	B₁	1032	977	0.01
20	B₁	1004	951	0.08
21	B₁	788	747	1.69
22	B₁	659	624	61.32
23	B₁	520	493	23.11
24	B₁	294	279	0.00
25	B₂	3227	3057	25.50
26	B₂	3209	3040	16.65
27	B₂	3187	3019	2.63
28	B₂	1693	1604	5.49
29	B₂	1500	1421	3.82
30	B₂	1429	1354	0.01
31	B₂	1316	1247	0.01
32	B₂	1269	1202	0.79
33	B₂	975	924	1.39
34	B₂	903	856	0.99
35	B₂	591	560	3.26
36	B₂	413	392	0.42

Atom	y (Å)	z (Å)
C1	0.000	1.613
C2	1.260	1.024
C3	-1.260	1.024
C4	1.569	-0.383
C5	-1.569	-0.383
C6	0.730	-1.447
C7	-0.730	-1.447
H8	0.000	2.700
H9	2.111	1.695
H10	-2.111	1.695
H11	2.631	-0.614
H12	-2.631	-0.614
H13	1.189	-2.431
H14	-1.189	-2.431

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3906	1.3906	2.5394	2.5394	3.1461	3.1461	1.0875	2.1125	2.1125	3.4473	3.4473	4.2148	4.2148
C2	1.3906		2.5196	1.4413	3.1600	2.5277	3.1728	2.0968	1.0838	3.4368	2.1367	4.2220	3.4556	4.2347
C3	1.3906	2.5196		3.1600	1.4413	3.1728	2.5277	2.0968	3.4368	1.0838	4.2220	2.1367	4.2347	3.4556
C4	2.5394	1.4413	3.1600		3.1388	1.3553	2.5334	3.4602	2.1481	4.2267	1.0868	4.2071	2.0823	3.4351
C5	2.5394	3.1600	1.4413	3.1388		2.5334	1.3553	3.4602	4.2267	2.1481	4.2071	1.0868	3.4351	2.0823
C6	3.1461	2.5277	3.1728	1.3553	2.5334		1.4596	4.2115	3.4327	4.2362	2.0761	3.4630	1.0853	2.1562
C7	3.1461	3.1728	2.5277	2.5334	1.3553	1.4596		4.2115	4.2362	3.4327	3.4630	2.0761	2.1562	1.0853
H8	1.0875	2.0968	2.0968	3.4602	3.4602	4.2115	4.2115		2.3380	2.3380	4.2321	4.2321	5.2671	5.2671
H9	2.1125	1.0838	3.4368	2.1481	4.2267	3.4327	4.2362	2.3380		4.2218	2.3673	5.2747	4.2277	5.2833
H10	2.1125	3.4368	1.0838	4.2267	2.1481	4.2362	3.4327	2.3380	4.2218		5.2747	2.3673	5.2833	4.2277
H11	3.4473	2.1367	4.2220	1.0868	4.2071	2.0761	3.4630	4.2321	2.3673	5.2747		5.2629	2.3195	4.2303
H12	3.4473	4.2220	2.1367	4.2071	1.0868	3.4630	2.0761	4.2321	5.2747	2.3673	5.2629		4.2303	2.3195
H13	4.2148	3.4556	4.2347	2.0823	3.4351	1.0853	2.1562	5.2671	4.2277	5.2833	2.3195	4.2303		2.3781
H14	4.2148	4.2347	3.4556	3.4351	2.0823	2.1562	1.0853	5.2671	5.2833	4.2277	4.2303	2.3195	2.3781

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

using model chemistry: QCISD/6-31G(2df,p)

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: QCISD/6-31G(2df,p)

States and conformations

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