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	hartrees
Energy at 0K	-308.036193
Energy at 298.15K	-308.041894
HF Energy	-308.036193
Nuclear repulsion energy	315.126312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3277	3127	0.00
2	A_g	3255	3106	0.00
3	A_g	3241	3093	0.00
4	A_g	1688	1611	0.00
5	A_g	1592	1519	0.00
6	A_g	1409	1345	0.00
7	A_g	1341	1279	0.00
8	A_g	1206	1151	0.00
9	A_g	1116	1065	0.00
10	A_g	975	930	0.00
11	A_g	861	822	0.00
12	A_g	711	679	0.00
13	A_g	661	631	0.00
14	A_u	931	889	5.24
15	A_u	885	845	14.65
16	A_u	730	696	83.18
17	A_u	513	490	7.46
18	A_u	300	286	1.27
19	A_u	155	148	4.94
20	B_g	929	886	0.00
21	B_g	920	877	0.00
22	B_g	793	757	0.00
23	B_g	668	638	0.00
24	B_g	553	528	0.00
25	B_u	3277	3127	23.91
26	B_u	3256	3107	12.50
27	B_u	3242	3094	13.40
28	B_u	1688	1611	49.85
29	B_u	1578	1506	15.35
30	B_u	1355	1293	19.37
31	B_u	1279	1220	19.41
32	B_u	1137	1085	45.58
33	B_u	1069	1020	6.10
34	B_u	967	922	6.96
35	B_u	846	807	9.28
36	B_u	449	428	3.75

Atom	x (Å)	y (Å)
C1	1.342	1.088
C2	2.160	-0.166
C3	1.342	-1.240
C4	-1.342	-1.088
C5	-2.160	0.166
C6	-1.342	1.240
C7	0.041	0.730
C8	-0.041	-0.730
H9	1.766	2.086
H10	3.244	-0.177
H11	1.637	-2.281
H12	-1.766	-2.086
H13	-3.244	0.177
H14	-1.637	2.281

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4966	2.3273	3.4540	3.6208	2.6874	1.3493	2.2831	1.0850	2.2846	3.3818	4.4415	4.6750	3.2091
C2	1.4966		1.3504	3.6208	4.3324	3.7729	2.3006	2.2716	2.2861	1.0842	2.1793	4.3702	5.4147	4.5172
C3	2.3273	1.3504		2.6874	3.7729	3.6534	2.3603	1.4733	3.3529	2.1790	1.0826	3.2204	4.7995	4.6121
C4	3.4540	3.6208	2.6874		1.4966	2.3273	2.2831	1.3493	4.4415	4.6750	3.2091	1.0850	2.2846	3.3818
C5	3.6208	4.3324	3.7729	1.4966		1.3504	2.2716	2.3006	4.3702	5.4147	4.5172	2.2861	1.0842	2.1793
C6	2.6874	3.7729	3.6534	2.3273	1.3504		1.4733	2.3603	3.2204	4.7995	4.6121	3.3529	2.1790	1.0826
C7	1.3493	2.3006	2.3603	2.2831	2.2716	1.4733		1.4616	2.1945	3.3293	3.4081	3.3454	3.3307	2.2853
C8	2.2831	2.2716	1.4733	1.3493	2.3006	2.3603	1.4616		3.3454	3.3307	2.2853	2.1945	3.3293	3.4081
H9	1.0850	2.2861	3.3529	4.4415	4.3702	3.2204	2.1945	3.3454		2.7036	4.3694	5.4662	5.3609	3.4084
H10	2.2846	1.0842	2.1790	4.6750	5.4147	4.7995	3.3293	3.3307	2.7036		2.6473	5.3609	6.4976	5.4655
H11	3.3818	2.1793	1.0826	3.2091	4.5172	4.6121	3.4081	2.2853	4.3694	2.6473		3.4084	5.4655	5.6160
H12	4.4415	4.3702	3.2204	1.0850	2.2861	3.3529	3.3454	2.1945	5.4662	5.3609	3.4084		2.7036	4.3694
H13	4.6750	5.4147	4.7995	2.2846	1.0842	2.1790	3.3307	3.3293	5.3609	6.4976	5.4655	2.7036		2.6473
H14	3.2091	4.5172	4.6121	3.3818	2.1793	1.0826	2.2853	3.4081	3.4084	5.4655	5.6160	4.3694	2.6473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.554	C1	C2	H10	123.770
C1	C7	C6	144.361	C1	C7	C8	108.565
C2	C1	C7	107.765	C2	C1	H9	123.846
C2	C3	C8	107.042	C2	C3	H11	126.851
C3	C2	H10	126.676	C3	C8	C4	144.361
C3	C8	C7	107.074	C4	C5	C6	109.554
C4	C5	H13	123.770	C4	C8	C7	108.565
C5	C4	C8	107.765	C5	C4	H12	123.846
C5	C6	C7	107.042	C5	C6	H14	126.851
C6	C5	H13	126.676	C6	C7	C8	107.074
C7	C1	H9	128.388	C7	C6	H14	126.107
C8	C3	H11	126.107	C8	C4	H12	128.388

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	-0.151
2	C	-0.175
3	C	-0.084
4	C	-0.151
5	C	-0.175
6	C	-0.084
7	C	0.024
8	C	0.024
9	H	0.132
10	H	0.125
11	H	0.128
12	H	0.132
13	H	0.125
14	H	0.128

	x	y	z
x	17.304	1.111	0.000
y	1.111	11.880	0.000
z	0.000	0.000	4.104

<r²>	216.834
(<r²>)^1/2	14.725

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)