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	hartrees
Energy at 0K
Energy at 298.15K	0.088592
HF Energy	0.088592
Nuclear repulsion energy	146.694862

Atom	y (Å)	z (Å)
C1	0.000	1.608
C2	1.262	0.995
C3	-1.262	0.995
C4	1.571	-0.339
C5	-1.571	-0.339
C6	0.672	-1.459
C7	-0.672	-1.459
H8	0.000	2.707
H9	2.115	1.689
H10	-2.115	1.689
H11	2.636	-0.606
H12	-2.636	-0.606
H13	1.176	-2.437
H14	-1.176	-2.437

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.4036	1.4036	2.5024	2.5024	3.1407	3.1407	1.0982	2.1169	2.1169	3.4428	3.4428	4.2124	4.2124
C2	1.4036		2.5246	1.3692	3.1316	2.5241	3.1247	2.1271	1.1000	3.4483	2.1092	4.2143	3.4323	4.2091
C3	1.4036	2.5246		3.1316	1.3692	3.1247	2.5241	2.1271	3.4483	1.1000	4.2143	2.1092	4.2091	3.4323
C4	2.5024	1.3692	3.1316		3.1420	1.4363	2.5071	3.4273	2.1000	4.2075	1.0982	4.2159	2.1342	3.4558
C5	2.5024	3.1316	1.3692	3.1420		2.5071	1.4363	3.4273	4.2075	2.1000	4.2159	1.0982	3.4558	2.1342
C6	3.1407	2.5241	3.1247	1.4363	2.5071		1.3439	4.2200	3.4635	4.2050	2.1421	3.4169	1.0993	2.0900
C7	3.1407	3.1247	2.5241	2.5071	1.4363	1.3439		4.2200	4.2050	3.4635	3.4169	2.1421	2.0900	1.0993
H8	1.0982	2.1271	2.1271	3.4273	3.4273	4.2200	4.2200		2.3475	2.3475	4.2334	4.2334	5.2759	5.2759
H9	2.1169	1.1000	3.4483	2.1000	4.2075	3.4635	4.2050	2.3475		4.2308	2.3529	5.2768	4.2312	5.2774
H10	2.1169	3.4483	1.1000	4.2075	2.1000	4.2050	3.4635	2.3475	4.2308		5.2768	2.3529	5.2774	4.2312
H11	3.4428	2.1092	4.2143	1.0982	4.2159	2.1421	3.4169	4.2334	2.3529	5.2768		5.2730	2.3424	4.2291
H12	3.4428	4.2143	2.1092	4.2159	1.0982	3.4169	2.1421	4.2334	5.2768	2.3529	5.2730		4.2291	2.3424
H13	4.2124	3.4323	4.2091	2.1342	3.4558	1.0993	2.0900	5.2759	4.2312	5.2774	2.3424	4.2291		2.3513
H14	4.2124	4.2091	3.4323	3.4558	2.1342	2.0900	1.0993	5.2759	5.2774	4.2312	4.2291	2.3424	2.3513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	25.935	C1	C2	H9	114.925
C1	C7	C6	77.646	C1	C7	H14	165.084
C2	C1	C7	76.419	C2	C1	H8	115.935
C2	C3	C4	25.211	C2	C3	H10	140.859
C3	C2	H9	140.859	C3	C4	C5	25.211
C3	C4	H11	168.818	C4	C3	H10	166.070
C4	C5	C6	26.538	C4	C5	H12	165.972
C5	C4	H11	165.972	C5	C6	C7	26.538
C5	C6	H13	143.808	C6	C5	H12	139.434
C6	C7	H14	117.270	C7	C1	H8	167.646
C7	C6	H13	117.270

	hartrees
Energy at 0K
Energy at 298.15K	0.088532
HF Energy	0.088532
Nuclear repulsion energy	146.688541

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

using model chemistry: PM3

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Atom	x (Å)	y (Å)
C1	0.000	-1.607
C2	-1.227	-1.038
C3	1.274	-0.980
C4	-1.565	0.365
C5	1.562	0.376
C6	-0.732	1.430
C7	0.688	1.453
H8	0.035	-2.706
H9	-2.097	-1.710
H10	2.134	-1.664
H11	-2.645	0.568
H12	2.632	0.634
H13	-1.200	2.426
H14	1.142	2.453

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3527	1.4201	2.5180	2.5247	3.1244	3.1363	1.0998	2.0991	2.1351	3.4246	3.4565	4.2074	4.2174
C2	1.3527		2.5024	1.4436	3.1276	2.5177	3.1423	2.0920	1.0985	3.4193	2.1426	4.2056	3.4639	4.2192
C3	1.4201	2.5024		3.1426	1.3871	3.1369	2.5031	2.1245	3.4491	1.0982	4.2145	2.1092	4.2103	3.4358
C4	2.5180	1.4436	3.1426		3.1277	1.3523	2.5023	3.4635	2.1419	4.2195	1.0986	4.2056	2.0925	3.4191
C5	2.5247	3.1276	1.3871	3.1277		2.5250	1.3867	3.4400	4.2118	2.1187	4.2117	1.0999	3.4396	2.1183
C6	3.1244	2.5177	3.1369	1.3523	2.5250		1.4206	4.2072	3.4237	4.2179	2.0981	3.4568	1.0997	2.1354
C7	3.1363	3.1423	2.5031	2.5023	1.3867	1.4206		4.2101	4.2139	3.4358	3.4486	2.1088	2.1242	1.0982
H8	1.0998	2.0920	2.1245	3.4635	3.4400	4.2072	4.2101		2.3533	2.3437	4.2316	4.2307	5.2785	5.2764
H9	2.0991	1.0985	3.4491	2.1419	4.2118	3.4237	4.2139	2.3533		4.2312	2.3431	5.2772	4.2314	5.2743
H10	2.1351	3.4193	1.0982	4.2195	2.1187	4.2179	3.4358	2.3437	4.2312		5.2749	2.3510	5.2765	4.2342
H11	3.4246	2.1426	4.2145	1.0986	4.2117	2.0981	3.4486	4.2316	2.3431	5.2749		5.2770	2.3532	4.2305
H12	3.4565	4.2056	2.1092	4.2056	1.0999	3.4568	2.1088	4.2307	5.2772	2.3510	5.2770		4.2299	2.3504
H13	4.2074	3.4639	4.2103	2.0925	3.4396	1.0997	2.1242	5.2785	4.2314	5.2765	2.3532	4.2299		2.3429
H14	4.2174	4.2192	3.4358	3.4191	2.1183	2.1354	1.0982	5.2764	5.2743	4.2342	4.2305	2.3504	2.3429

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	26.187	C1	C2	H9	117.447
C1	C7	C6	76.417	C1	C7	H14	168.236
C2	C1	C7	77.807	C2	C1	H8	116.705
C2	C3	C4	26.675	C2	C3	H10	140.214
C3	C2	H9	143.633	C3	C4	C5	25.559
C3	C4	H11	165.294	C4	C3	H10	166.889
C4	C5	C6	24.876	C4	C5	H12	166.653
C5	C4	H11	169.146	C5	C6	C7	25.581
C5	C6	H13	139.853	C6	C5	H12	141.776
C6	C7	H14	115.348	C7	C1	H8	165.488
C7	C6	H13	114.273

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

using model chemistry: PM3

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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