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	hartrees
Energy at 0K	-268.167273
Energy at 298.15K
HF Energy	-267.595105
Nuclear repulsion energy	258.479212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3220	3053	9.74
2	A₁	3195	3029	27.81
3	A₁	3165	3001	0.97
4	A₁	3160	2996	7.36
5	A₁	1779	1686	29.50
6	A₁	1577	1495	18.59
7	A₁	1538	1458	4.36
8	A₁	1386	1314	3.03
9	A₁	1221	1157	2.44
10	A₁	1020	967	5.82
11	A₁	956	906	1.02
12	A₁	842	798	0.37
13	A₁	476	451	0.33
14	A₂	1116	1058	0.00
15	A₂	936	888	0.00
16	A₂	757	718	0.00
17	A₂	648	614	0.00
18	A₂	139	132	0.00
19	B₁	1118	1060	0.81
20	B₁	1061	1006	0.79
21	B₁	825	782	11.54
22	B₁	664	629	78.06
23	B₁	514	488	61.26
24	B₁	310	293	0.99
25	B₂	3212	3045	23.49
26	B₂	3180	3015	31.69
27	B₂	3156	2992	0.23
28	B₂	1756	1665	28.06
29	B₂	1550	1469	8.60
30	B₂	1498	1420	0.22
31	B₂	1384	1312	0.63
32	B₂	1350	1280	0.82
33	B₂	967	917	5.41
34	B₂	951	901	0.09
35	B₂	442	419	0.52
36	B₂	2475i	2347i	269.78

Atom	y (Å)	z (Å)
C1	0.000	1.615
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	2.706
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		1.3843	1.3843	2.5454	2.5454	3.1407	3.1407	1.0908	2.1171	2.1171	3.4515	3.4515	4.2130	4.2130
C2	1.3843		2.5121	1.4627	3.1570	2.5344	3.1655	2.0917	1.0861	3.4364	2.1515	4.2199	3.4653	4.2316
C3	1.3843	2.5121		3.1570	1.4627	3.1655	2.5344	2.0917	3.4364	1.0861	4.2199	2.1515	4.2316	3.4653
C4	2.5454	1.4627	3.1570		3.1157	1.3419	2.5024	3.4728	2.1681	4.2289	1.0897	4.1872	2.0691	3.4053
C5	2.5454	3.1570	1.4627	3.1157		2.5024	1.3419	3.4728	4.2289	2.1681	4.1872	1.0897	3.4053	2.0691
C6	3.1407	2.5344	3.1655	1.3419	2.5024		1.4319	4.2100	3.4379	4.2282	2.0738	3.4369	1.0891	2.1326
C7	3.1407	3.1655	2.5344	2.5024	1.3419	1.4319		4.2100	4.2282	3.4379	3.4369	2.0738	2.1326	1.0891
H8	1.0908	2.0917	2.0917	3.4728	3.4728	4.2100	4.2100		2.3437	2.3437	4.2422	4.2422	5.2693	5.2693
H9	2.1171	1.0861	3.4364	2.1681	4.2289	3.4379	4.2282	2.3437		4.2311	2.3801	5.2784	4.2343	5.2785
H10	2.1171	3.4364	1.0861	4.2289	2.1681	4.2282	3.4379	2.3437	4.2311		5.2784	2.3801	5.2785	4.2343
H11	3.4515	2.1515	4.2199	1.0897	4.1872	2.0738	3.4369	4.2422	2.3801	5.2784		5.2460	2.3130	4.2032
H12	3.4515	4.2199	2.1515	4.1872	1.0897	3.4369	2.0738	4.2422	5.2784	2.3801	5.2460		4.2032	2.3130
H13	4.2130	3.4653	4.2316	2.0691	3.4053	1.0891	2.1326	5.2693	4.2343	5.2785	2.3130	4.2032		2.3478
H14	4.2130	4.2316	3.4653	3.4053	2.0691	2.1326	1.0891	5.2693	5.2785	4.2343	4.2032	2.3130	2.3478

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

using model chemistry: MP2=FULL/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=FULL/3-21G*

States and conformations

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