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	hartrees
Energy at 0K	-268.213433
Energy at 298.15K
HF Energy	-267.595591
Nuclear repulsion energy	257.394329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3172	3034	8.13
2	A₁	3152	3015	35.90
3	A₁	3121	2985	1.37
4	A₁	3116	2980	6.08
5	A₁	1752	1676	11.74
6	A₁	1556	1488	12.61
7	A₁	1524	1458	3.16
8	A₁	1371	1311	2.22
9	A₁	1199	1147	0.98
10	A₁	979	936	4.73
11	A₁	943	902	0.43
12	A₁	831	795	0.18
13	A₁	468	447	0.33
14	A₂	1079	1032	0.00
15	A₂	902	862	0.00
16	A₂	757	724	0.00
17	A₂	614	587	0.00
18	A₂	136	130	0.00
19	B₁	1088	1041	0.48
20	B₁	1025	981	0.16
21	B₁	806	771	10.72
22	B₁	650	622	85.05
23	B₁	512	490	42.93
24	B₁	300	287	0.38
25	B₂	3162	3025	28.64
26	B₂	3136	3000	28.28
27	B₂	3114	2978	0.04
28	B₂	1708	1634	12.97
29	B₂	1535	1469	6.90
30	B₂	1483	1419	0.13
31	B₂	1371	1312	0.71
32	B₂	1324	1266	0.23
33	B₂	954	913	3.96
34	B₂	942	901	0.10
35	B₂	436	417	0.49
36	B₂	1685i	1611i	58.32

Atom	y (Å)	z (Å)
C1	0.000	1.623
C2	1.260	1.035
C3	-1.260	1.035
C4	1.567	-0.399
C5	-1.567	-0.399
C6	0.727	-1.447
C7	-0.727	-1.447
H8	0.000	2.717
H9	2.122	1.702
H10	-2.122	1.702
H11	2.636	-0.625
H12	-2.636	-0.625
H13	1.181	-2.440
H14	-1.181	-2.440

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3902	1.3902	2.5580	2.5580	3.1549	3.1549	1.0939	2.1234	2.1234	3.4647	3.4647	4.2315	4.2315
C2	1.3902		2.5194	1.4666	3.1695	2.5388	3.1791	2.1013	1.0898	3.4467	2.1568	4.2348	3.4763	4.2467
C3	1.3902	2.5194		3.1695	1.4666	3.1791	2.5388	2.1013	3.4467	1.0898	4.2348	2.1568	4.2467	3.4763
C4	2.5580	1.4666	3.1695		3.1335	1.3433	2.5214	3.4876	2.1727	4.2449	1.0930	4.2088	2.0774	3.4229
C5	2.5580	3.1695	1.4666	3.1335		2.5214	1.3433	3.4876	4.2449	2.1727	4.2088	1.0930	3.4229	2.0774
C6	3.1549	2.5388	3.1791	1.3433	2.5214		1.4530	4.2269	3.4441	4.2460	2.0788	3.4614	1.0922	2.1505
C7	3.1549	3.1791	2.5388	2.5214	1.3433	1.4530		4.2269	4.2460	3.4441	3.4614	2.0788	2.1505	1.0922
H8	1.0939	2.1013	2.1013	3.4876	3.4876	4.2269	4.2269		2.3524	2.3524	4.2567	4.2567	5.2907	5.2907
H9	2.1234	1.0898	3.4467	2.1727	4.2449	3.4441	4.2460	2.3524		4.2440	2.3831	5.2966	4.2474	5.2976
H10	2.1234	3.4467	1.0898	4.2449	2.1727	4.2460	3.4441	2.3524	4.2440		5.2966	2.3831	5.2976	4.2474
H11	3.4647	2.1568	4.2348	1.0930	4.2088	2.0788	3.4614	4.2567	2.3831	5.2966		5.2720	2.3261	4.2264
H12	3.4647	4.2348	2.1568	4.2088	1.0930	3.4614	2.0788	4.2567	5.2966	2.3831	5.2720		4.2264	2.3261
H13	4.2315	3.4763	4.2467	2.0774	3.4229	1.0922	2.1505	5.2907	4.2474	5.2976	2.3261	4.2264		2.3618
H14	4.2315	4.2467	3.4763	3.4229	2.0774	2.1505	1.0922	5.2907	5.2976	4.2474	4.2264	2.3261	2.3618

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

using model chemistry: CCD/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: CCD/3-21G*

States and conformations

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