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	hartrees
Energy at 0K	-307.452871
Energy at 298.15K	-307.458500
HF Energy	-306.367104
Nuclear repulsion energy	311.645121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3267	3135	0.00
2	A_g	3244	3112	0.00
3	A_g	3232	3101	0.00
4	A_g	1710	1640	0.00
5	A_g	1606	1541	0.00
6	A_g	1390	1333	0.00
7	A_g	1346	1291	0.00
8	A_g	1193	1145	0.00
9	A_g	1102	1057	0.00
10	A_g	965	926	0.00
11	A_g	852	818	0.00
12	A_g	717	688	0.00
13	A_g	657	630	0.00
14	A_u	899	863	0.00
15	A_u	861	826	24.13
16	A_u	727	697	76.19
17	A_u	491	471	5.16
18	A_u	293	281	2.18
19	A_u	159	152	5.94
20	B_g	910	873	0.00
21	B_g	878	842	0.00
22	B_g	765	734	0.00
23	B_g	650	624	0.00
24	B_g	524	503	0.00
25	B_u	3267	3135	22.25
26	B_u	3244	3112	18.80
27	B_u	3233	3102	10.42
28	B_u	1693	1624	10.86
29	B_u	1579	1515	12.88
30	B_u	1347	1293	14.84
31	B_u	1265	1213	13.82
32	B_u	1124	1078	23.93
33	B_u	1054	1011	6.58
34	B_u	949	910	0.98
35	B_u	843	809	5.71
36	B_u	445	427	3.20

Atom	x (Å)	y (Å)
C1	1.356	1.104
C2	2.182	-0.168
C3	1.356	-1.257
C4	-1.356	-1.104
C5	-2.182	0.168
C6	-1.356	1.257
C7	0.043	0.741
C8	-0.043	-0.741
H9	1.783	2.113
H10	3.277	-0.183
H11	1.656	-2.308
H12	-1.783	-2.113
H13	-3.277	0.183
H14	-1.656	2.308

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5172	2.3607	3.4973	3.6595	2.7161	1.3621	2.3154	1.0954	2.3125	3.4252	4.4948	4.7234	3.2435
C2	1.5172		1.3661	3.6595	4.3769	3.8141	2.3238	2.2976	2.3160	1.0950	2.2031	4.4162	5.4701	4.5675
C3	2.3607	1.3661		2.7161	3.8141	3.6973	2.3898	1.4913	3.3964	2.2004	1.0933	3.2537	4.8513	4.6665
C4	3.4973	3.6595	2.7161		1.5172	2.3607	2.3154	1.3621	4.4948	4.7234	3.2435	1.0954	2.3125	3.4252
C5	3.6595	4.3769	3.8141	1.5172		1.3661	2.2976	2.3238	4.4162	5.4701	4.5675	2.3160	1.0950	2.2031
C6	2.7161	3.8141	3.6973	2.3607	1.3661		1.4913	2.3898	3.2537	4.8513	4.6665	3.3964	2.2004	1.0933
C7	1.3621	2.3238	2.3898	2.3154	2.2976	1.4913		1.4836	2.2159	3.3629	3.4487	3.3879	3.3665	2.3117
C8	2.3154	2.2976	1.4913	1.3621	2.3238	2.3898	1.4836		3.3879	3.3665	2.3117	2.2159	3.3629	3.4487
H9	1.0954	2.3160	3.3964	4.4948	4.4162	3.2537	2.2159	3.3879		2.7393	4.4226	5.5295	5.4154	3.4446
H10	2.3125	1.0950	2.2004	4.7234	5.4701	4.8513	3.3629	3.3665	2.7393		2.6722	5.4154	6.5639	5.5261
H11	3.4252	2.2031	1.0933	3.2435	4.5675	4.6665	3.4487	2.3117	4.4226	2.6722		3.4446	5.5261	5.6810
H12	4.4948	4.4162	3.2537	1.0954	2.3160	3.3964	3.3879	2.2159	5.5295	5.4154	3.4446		2.7393	4.4226
H13	4.7234	5.4701	4.8513	2.3125	1.0950	2.2004	3.3665	3.3629	5.4154	6.5639	5.5261	2.7393		2.6722
H14	3.2435	4.5675	4.6665	3.4252	2.2031	1.0933	2.3117	3.4487	3.4446	5.5261	5.6810	4.4226	2.6722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.811	C1	C2	H10	123.761
C1	C7	C6	144.271	C1	C7	C8	108.831
C2	C1	C7	107.499	C2	C1	H9	124.064
C2	C3	C8	106.961	C2	C3	H11	126.867
C3	C2	H10	126.428	C3	C8	C4	144.271
C3	C8	C7	106.898	C4	C5	C6	109.811
C4	C5	H13	123.761	C4	C8	C7	108.831
C5	C4	C8	107.499	C5	C4	H12	124.064
C5	C6	C7	106.961	C5	C6	H14	126.867
C6	C5	H13	126.428	C6	C7	C8	106.898
C7	C1	H9	128.436	C7	C6	H14	126.172
C8	C3	H11	126.172	C8	C4	H12	128.436

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: QCISD/cc-pVDZ

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 C8H6 (Pentalene)

using model chemistry: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)