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	hartrees
Energy at 0K	-306.983190
Energy at 298.15K	-306.988516
HF Energy	-306.221269
Nuclear repulsion energy	309.745613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3213	3096	0.00
2	A_g	3190	3074	0.00
3	A_g	3179	3063	0.00
4	A_g	1673	1613	0.00
5	A_g	1565	1508	0.00
6	A_g	1372	1322	0.00
7	A_g	1330	1281	0.00
8	A_g	1196	1152	0.00
9	A_g	1136	1094	0.00
10	A_g	935	901	0.00
11	A_g	847	816	0.00
12	A_g	737	710	0.00
13	A_g	654	630	0.00
14	A_u	837	807	9.05
15	A_u	766	738	29.95
16	A_u	678	654	100.11
17	A_u	467	450	0.77
18	A_u	285	274	2.92
19	A_u	120	115	4.63
20	B_g	850	819	0.00
21	B_g	796	767	0.00
22	B_g	694	669	0.00
23	B_g	596	574	0.00
24	B_g	508	490	0.00
25	B_u	3213	3096	42.85
26	B_u	3190	3074	29.14
27	B_u	3180	3064	10.03
28	B_u	1652	1591	7.94
29	B_u	1538	1482	6.94
30	B_u	1360	1311	11.31
31	B_u	1281	1234	11.41
32	B_u	1149	1108	16.66
33	B_u	1049	1011	11.28
34	B_u	926	893	0.36
35	B_u	872	840	4.05
36	B_u	447	431	2.92

Atom	x (Å)	y (Å)
C1	1.363	1.117
C2	2.194	-0.167
C3	1.363	-1.262
C4	-1.363	-1.117
C5	-2.194	0.167
C6	-1.363	1.262
C7	0.046	0.748
C8	-0.046	-0.748
H9	1.794	2.120
H10	3.285	-0.179
H11	1.664	-2.310
H12	-1.794	-2.120
H13	-3.285	0.179
H14	-1.664	2.310

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5292	2.3786	3.5246	3.6821	2.7308	1.3679	2.3373	1.0919	2.3176	3.4393	4.5216	4.7420	3.2541
C2	1.5292		1.3742	3.6821	4.4011	3.8341	2.3347	2.3144	2.3219	1.0909	2.2069	4.4406	5.4901	4.5849
C3	2.3786	1.3742		2.7308	3.8341	3.7158	2.4030	1.5007	3.4092	2.2056	1.0898	3.2721	4.8668	4.6822
C4	3.5246	3.6821	2.7308		1.5292	2.3786	2.3373	1.3679	4.5216	4.7420	3.2541	1.0919	2.3176	3.4393
C5	3.6821	4.4011	3.8341	1.5292		1.3742	2.3144	2.3347	4.4406	5.4901	4.5849	2.3219	1.0909	2.2069
C6	2.7308	3.8341	3.7158	2.3786	1.3742		1.5007	2.4030	3.2721	4.8668	4.6822	3.4092	2.2056	1.0898
C7	1.3679	2.3347	2.4030	2.3373	2.3144	1.5007		1.4983	2.2222	3.3687	3.4590	3.4074	3.3794	2.3162
C8	2.3373	2.3144	1.5007	1.3679	2.3347	2.4030	1.4983		3.4074	3.3794	2.3162	2.2222	3.3687	3.4590
H9	1.0919	2.3219	3.4092	4.5216	4.4406	3.2721	2.2222	3.4074		2.7402	4.4314	5.5544	5.4372	3.4634
H10	2.3176	1.0909	2.2056	4.7420	5.4901	4.8668	3.3687	3.3794	2.7402		2.6769	5.4372	6.5797	5.5396
H11	3.4393	2.2069	1.0898	3.2541	4.5849	4.6822	3.4590	2.3162	4.4314	2.6769		3.4634	5.5396	5.6933
H12	4.5216	4.4406	3.2721	1.0919	2.3219	3.4092	3.4074	2.2222	5.5544	5.4372	3.4634		2.7402	4.4314
H13	4.7420	5.4901	4.8668	2.3176	1.0909	2.2056	3.3794	3.3687	5.4372	6.5797	5.5396	2.7402		2.6769
H14	3.2541	4.5849	4.6822	3.4393	2.2069	1.0898	2.3162	3.4590	3.4634	5.5396	5.6933	4.4314	2.6769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.904	C1	C2	H10	123.531
C1	C7	C6	144.314	C1	C7	C8	109.184
C2	C1	C7	107.262	C2	C1	H9	123.864
C2	C3	C8	107.148	C2	C3	H11	126.797
C3	C2	H10	126.565	C3	C8	C4	144.314
C3	C8	C7	106.502	C4	C5	C6	109.904
C4	C5	H13	123.531	C4	C8	C7	109.184
C5	C4	C8	107.262	C5	C4	H12	123.864
C5	C6	C7	107.148	C5	C6	H14	126.797
C6	C5	H13	126.565	C6	C7	C8	106.502
C7	C1	H9	128.875	C7	C6	H14	126.054
C8	C3	H11	126.054	C8	C4	H12	128.875

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: QCISD/6-31G

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/6-31G

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)