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	hartrees
Energy at 0K	-303.091260
Energy at 298.15K	-303.096631
HF Energy	-302.591508
Nuclear repulsion energy	308.806178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3553	3158	0.00
2	A_g	3530	3137	0.00
3	A_g	3522	3131	0.00
4	A_g	1760	1565	0.00
5	A_g	1670	1484	0.00
6	A_g	1490	1324	0.00
7	A_g	1431	1272	0.00
8	A_g	1273	1131	0.00
9	A_g	1183	1051	0.00
10	A_g	1036	921	0.00
11	A_g	900	800	0.00
12	A_g	756	672	0.00
13	A_g	684	608	0.00
14	A_u	985	876	0.03
15	A_u	920	818	9.90
16	A_u	788	701	23.50
17	A_u	537	478	1.22
18	A_u	313	278	0.26
19	A_u	168	150	2.78
20	B_g	995	884	0.00
21	B_g	925	822	0.00
22	B_g	822	730	0.00
23	B_g	690	614	0.00
24	B_g	562	500	0.00
25	B_u	3554	3159	1.22
26	B_u	3528	3136	18.02
27	B_u	3522	3131	2.86
28	B_u	1738	1545	14.45
29	B_u	1635	1454	2.20
30	B_u	1449	1288	8.14
31	B_u	1353	1202	10.81
32	B_u	1204	1070	4.07
33	B_u	1107	984	10.68
34	B_u	1017	904	4.67
35	B_u	894	795	1.80
36	B_u	471	419	0.62

Atom	x (Å)	y (Å)
C1	1.372	1.116
C2	2.205	-0.174
C3	1.372	-1.269
C4	-1.372	-1.116
C5	-2.205	0.174
C6	-1.372	1.269
C7	0.047	0.752
C8	-0.047	-0.752
H9	1.811	2.130
H10	3.309	-0.185
H11	1.673	-2.329
H12	-1.811	-2.130
H13	-3.309	0.185
H14	-1.673	2.329

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5356	2.3849	3.5377	3.6992	2.7488	1.3746	2.3457	1.1049	2.3329	3.4581	4.5467	4.7725	3.2778
C2	1.5356		1.3754	3.6992	4.4237	3.8573	2.3482	2.3248	2.3376	1.1036	2.2195	4.4672	5.5252	4.6155
C3	2.3849	1.3754		2.7488	3.8573	3.7379	2.4163	1.5106	3.4271	2.2189	1.1019	3.2980	4.9014	4.7134
C4	3.5377	3.6992	2.7488		1.5356	2.3849	2.3457	1.3746	4.5467	4.7725	3.2778	1.1049	2.3329	3.4581
C5	3.6992	4.4237	3.8573	1.5356		1.3754	2.3248	2.3482	4.4672	5.5252	4.6155	2.3376	1.1036	2.2195
C6	2.7488	3.8573	3.7379	2.3849	1.3754		1.5106	2.4163	3.2980	4.9014	4.7134	3.4271	2.2189	1.1019
C7	1.3746	2.3482	2.4163	2.3457	2.3248	1.5106		1.5060	2.2390	3.3934	3.4832	3.4288	3.4029	2.3337
C8	2.3457	2.3248	1.5106	1.3746	2.3482	2.4163	1.5060		3.4288	3.4029	2.3337	2.2390	3.3934	3.4832
H9	1.1049	2.3376	3.4271	4.5467	4.4672	3.2980	2.2390	3.4288		2.7571	4.4611	5.5921	5.4768	3.4899
H10	2.3329	1.1036	2.2189	4.7725	5.5252	4.9014	3.3934	3.4029	2.7571		2.6964	5.4768	6.6274	5.5799
H11	3.4581	2.2195	1.1019	3.2778	4.6155	4.7134	3.4832	2.3337	4.4611	2.6964		3.4899	5.5799	5.7349
H12	4.5467	4.4672	3.2980	1.1049	2.3376	3.4271	3.4288	2.2390	5.5921	5.4768	3.4899		2.7571	4.4611
H13	4.7725	5.5252	4.9014	2.3329	1.1036	2.2189	3.4029	3.3934	5.4768	6.6274	5.5799	2.7571		2.6964
H14	3.2778	4.6155	4.7134	3.4581	2.2195	1.1019	2.3337	3.4832	3.4899	5.5799	5.7349	4.4611	2.6964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.902	C1	C2	H10	123.409
C1	C7	C6	144.592	C1	C7	C8	108.956
C2	C1	C7	107.456	C2	C1	H9	123.750
C2	C3	C8	107.234	C2	C3	H11	126.905
C3	C2	H10	126.689	C3	C8	C4	144.592
C3	C8	C7	106.452	C4	C5	C6	109.902
C4	C5	H13	123.409	C4	C8	C7	108.956
C5	C4	C8	107.456	C5	C4	H12	123.750
C5	C6	C7	107.234	C5	C6	H14	126.905
C6	C5	H13	126.689	C6	C7	C8	106.452
C7	C1	H9	128.794	C7	C6	H14	125.861
C8	C3	H11	125.861	C8	C4	H12	128.794

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: MP2=FULL/STO-3G

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: MP2=FULL/STO-3G

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)