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	hartrees
Energy at 0K	-270.146749
Energy at 298.15K
HF Energy	-269.143134
Nuclear repulsion energy	259.948102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3245	3074	11.66
2	A₁	3223	3052	23.88
3	A₁	3198	3029	3.42
4	A₁	3194	3025	6.33
5	A₁	1811	1715	67.10
6	A₁	1597	1512	18.14
7	A₁	1511	1431	9.10
8	A₁	1328	1257	4.38
9	A₁	1222	1157	2.68
10	A₁	1054	999	8.10
11	A₁	936	886	1.35
12	A₁	853	808	0.72
13	A₁	459	435	0.41
14	A₂	1048	993	0.00
15	A₂	919	870	0.00
16	A₂	724	686	0.00
17	A₂	621	588	0.00
18	A₂	126	120	0.00
19	B₁	1086	1029	0.63
20	B₁	1023	969	1.54
21	B₁	792	750	19.31
22	B₁	667	632	74.74
23	B₁	478	452	62.73
24	B₁	311	294	1.58
25	B₂	3238	3067	24.09
26	B₂	3211	3041	35.72
27	B₂	3187	3018	1.29
28	B₂	1859	1761	32.10
29	B₂	1514	1434	14.16
30	B₂	1440	1364	0.03
31	B₂	1335	1264	0.44
32	B₂	1315	1245	0.51
33	B₂	988	935	4.68
34	B₂	912	864	3.07
35	B₂	424	402	0.61
36	B₂	3009i	2850i	547.04

Atom	y (Å)	z (Å)
C1	0.000	1.601
C2	1.250	1.027
C3	-1.250	1.027
C4	1.548	-0.390
C5	-1.548	-0.390
C6	0.708	-1.436
C7	-0.708	-1.436
H8	0.000	2.691
H9	2.105	1.695
H10	-2.105	1.695
H11	2.610	-0.629
H12	-2.610	-0.629
H13	1.175	-2.418
H14	-1.175	-2.418

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14
C1		1.3759	1.3759	2.5222	2.5222	3.1185	3.1185	1.0894	2.1066	2.1066	3.4330	3.4330	4.1878	4.1878
C2	1.3759		2.5008	1.4483	3.1366	2.5220	3.1466	2.0811	1.0844	3.4208	2.1427	4.2004	3.4462	4.2135
C3	1.3759	2.5008		3.1366	1.4483	3.1466	2.5220	2.0811	3.4208	1.0844	4.2004	2.1427	4.2135	3.4462
C4	2.5222	1.4483	3.1366		3.0953	1.3410	2.4861	3.4479	2.1587	4.2057	1.0885	4.1641	2.0618	3.3950
C5	2.5222	3.1366	1.4483	3.0953		2.4861	1.3410	3.4479	4.2057	2.1587	4.1641	1.0885	3.3950	2.0618
C6	3.1185	2.5220	3.1466	1.3410	2.4861		1.4158	4.1868	3.4285	4.2088	2.0657	3.4141	1.0879	2.1239
C7	3.1185	3.1466	2.5220	2.4861	1.3410	1.4158		4.1868	4.2088	3.4285	3.4141	2.0657	2.1239	1.0879
H8	1.0894	2.0811	2.0811	3.4479	3.4479	4.1868	4.1868		2.3280	2.3280	4.2228	4.2228	5.2423	5.2423
H9	2.1066	1.0844	3.4208	2.1587	4.2057	3.4285	4.2088	2.3280		4.2090	2.3788	5.2561	4.2172	5.2609
H10	2.1066	3.4208	1.0844	4.2057	2.1587	4.2088	3.4285	2.3280	4.2090		5.2561	2.3788	5.2609	4.2172
H11	3.4330	2.1427	4.2004	1.0885	4.1641	2.0657	3.4141	4.2228	2.3788	5.2561		5.2191	2.2930	4.1863
H12	3.4330	4.2004	2.1427	4.1641	1.0885	3.4141	2.0657	4.2228	5.2561	2.3788	5.2191		4.1863	2.2930
H13	4.1878	3.4462	4.2135	2.0618	3.3950	1.0879	2.1239	5.2423	4.2172	5.2609	2.2930	4.1863		2.3504
H14	4.1878	4.2135	3.4462	3.3950	2.0618	2.1239	1.0879	5.2423	5.2609	4.2172	4.1863	2.2930	2.3504

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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

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