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	hartrees
Energy at 0K	-308.423529
Energy at 298.15K	-308.429171
HF Energy	-308.423529
Nuclear repulsion energy	314.586711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3241	3128	0.00
2	A_g	3217	3104	0.00
3	A_g	3199	3087	0.00
4	A_g	1645	1588	0.00
5	A_g	1548	1494	0.00
6	A_g	1385	1336	0.00
7	A_g	1313	1267	0.00
8	A_g	1191	1149	0.00
9	A_g	1111	1072	0.00
10	A_g	953	920	0.00
11	A_g	848	818	0.00
12	A_g	699	674	0.00
13	A_g	651	628	0.00
14	A_u	913	881	6.63
15	A_u	873	843	9.15
16	A_u	732	706	71.37
17	A_u	505	487	6.96
18	A_u	295	285	1.07
19	A_u	153	148	4.35
20	B_g	921	889	0.00
21	B_g	905	873	0.00
22	B_g	792	764	0.00
23	B_g	667	644	0.00
24	B_g	547	528	0.00
25	B_u	3241	3128	33.84
26	B_u	3218	3105	20.87
27	B_u	3200	3088	20.88
28	B_u	1646	1589	54.82
29	B_u	1539	1485	12.83
30	B_u	1340	1293	17.57
31	B_u	1268	1223	16.39
32	B_u	1129	1089	36.53
33	B_u	1049	1012	9.22
34	B_u	947	914	7.84
35	B_u	835	806	8.50
36	B_u	442	426	3.32

Atom	x (Å)	y (Å)
C1	1.343	1.085
C2	2.164	-0.167
C3	1.343	-1.242
C4	-1.343	-1.085
C5	-2.164	0.167
C6	-1.343	1.242
C7	0.038	0.729
C8	-0.038	-0.729
H9	1.766	2.083
H10	3.246	-0.177
H11	1.637	-2.283
H12	-1.766	-2.083
H13	-3.246	0.177
H14	-1.637	2.283

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4967	2.3272	3.4526	3.6247	2.6903	1.3530	2.2793	1.0841	2.2837	3.3811	4.4383	4.6777	3.2114
C2	1.4967		1.3530	3.6247	4.3400	3.7790	2.3070	2.2718	2.2848	1.0824	2.1814	4.3716	5.4205	4.5215
C3	2.3272	1.3530		2.6903	3.7790	3.6588	2.3643	1.4728	3.3523	2.1808	1.0817	3.2201	4.8035	4.6161
C4	3.4526	3.6247	2.6903		1.4967	2.3272	2.2793	1.3530	4.4383	4.6777	3.2114	1.0841	2.2837	3.3811
C5	3.6247	4.3400	3.7790	1.4967		1.3530	2.2718	2.3070	4.3716	5.4205	4.5215	2.2848	1.0824	2.1814
C6	2.6903	3.7790	3.6588	2.3272	1.3530		1.4728	2.3643	3.2201	4.8035	4.6161	3.3523	2.1808	1.0817
C7	1.3530	2.3070	2.3643	2.2793	2.2718	1.4728		1.4597	2.1955	3.3340	3.4104	3.3404	3.3295	2.2845
C8	2.2793	2.2718	1.4728	1.3530	2.3070	2.3643	1.4597		3.3404	3.3295	2.2845	2.1955	3.3340	3.4104
H9	1.0841	2.2848	3.3523	4.4383	4.3716	3.2201	2.1955	3.3404		2.7021	4.3685	5.4614	5.3617	3.4080
H10	2.2837	1.0824	2.1808	4.6777	5.4205	4.8035	3.3340	3.3295	2.7021		2.6506	5.3617	6.5016	5.4676
H11	3.3811	2.1814	1.0817	3.2114	4.5215	4.6161	3.4104	2.2845	4.3685	2.6506		3.4080	5.4676	5.6187
H12	4.4383	4.3716	3.2201	1.0841	2.2848	3.3523	3.3404	2.1955	5.4614	5.3617	3.4080		2.7021	4.3685
H13	4.6777	5.4205	4.8035	2.2837	1.0824	2.1808	3.3295	3.3340	5.3617	6.5016	5.4676	2.7021		2.6506
H14	3.2114	4.5215	4.6161	3.3811	2.1814	1.0817	2.2845	3.4104	3.4080	5.4676	5.6187	4.3685	2.6506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.401	C1	C2	H10	123.819
C1	C7	C6	144.342	C1	C7	C8	108.200
C2	C1	C7	108.001	C2	C1	H9	123.795
C2	C3	C8	106.940	C2	C3	H11	126.904
C3	C2	H10	126.780	C3	C8	C4	144.342
C3	C8	C7	107.458	C4	C5	C6	109.401
C4	C5	H13	123.819	C4	C8	C7	108.200
C5	C4	C8	108.001	C5	C4	H12	123.795
C5	C6	C7	106.940	C5	C6	H14	126.904
C6	C5	H13	126.780	C6	C7	C8	107.458
C7	C1	H9	128.204	C7	C6	H14	126.157
C8	C3	H11	126.157	C8	C4	H12	128.204

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)