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	hartrees
Energy at 0K	-307.572402
Energy at 298.15K	-307.578018
HF Energy	-306.372196
Nuclear repulsion energy	314.765040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3293	3110	0.00
2	A_g	3271	3089	0.00
3	A_g	3253	3072	0.00
4	A_g	1626	1536	0.00
5	A_g	1539	1453	0.00
6	A_g	1394	1317	0.00
7	A_g	1322	1249	0.00
8	A_g	1199	1132	0.00
9	A_g	1110	1049	0.00
10	A_g	980	925	0.00
11	A_g	861	813	0.00
12	A_g	710	671	0.00
13	A_g	659	622	0.00
14	A_u	887	837	7.76
15	A_u	863	815	11.72
16	A_u	723	683	73.70
17	A_u	498	471	5.88
18	A_u	296	280	1.09
19	A_u	146	138	4.86
20	B_g	905	854	0.00
21	B_g	884	835	0.00
22	B_g	774	731	0.00
23	B_g	658	621	0.00
24	B_g	540	510	0.00
25	B_u	3293	3110	13.01
26	B_u	3271	3090	3.08
27	B_u	3254	3073	9.82
28	B_u	1630	1540	36.72
29	B_u	1518	1434	10.65
30	B_u	1342	1268	16.53
31	B_u	1271	1201	18.05
32	B_u	1135	1072	34.92
33	B_u	1058	999	4.40
34	B_u	966	912	4.92
35	B_u	839	792	5.02
36	B_u	443	419	3.14

Atom	x (Å)	y (Å)
C1	1.343	1.093
C2	2.163	-0.158
C3	1.343	-1.238
C4	-1.343	-1.093
C5	-2.163	0.158
C6	-1.343	1.238
C7	0.038	0.730
C8	-0.038	-0.730
H9	1.764	2.091
H10	3.245	-0.168
H11	1.639	-2.277
H12	-1.764	-2.091
H13	-3.245	0.168
H14	-1.639	2.277

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4964	2.3311	3.4628	3.6284	2.6892	1.3544	2.2869	1.0830	2.2824	3.3833	4.4486	4.6802	3.2077
C2	1.4964		1.3562	3.6284	4.3380	3.7736	2.3035	2.2741	2.2842	1.0820	2.1830	4.3771	5.4182	4.5150
C3	2.3311	1.3562		2.6892	3.7736	3.6525	2.3612	1.4709	3.3554	2.1829	1.0806	3.2217	4.7983	4.6091
C4	3.4628	3.6284	2.6892		1.4964	2.3311	2.2869	1.3544	4.4486	4.6802	3.2077	1.0830	2.2824	3.3833
C5	3.6284	4.3380	3.7736	1.4964		1.3562	2.2741	2.3035	4.3771	5.4182	4.5150	2.2842	1.0820	2.1830
C6	2.6892	3.7736	3.6525	2.3311	1.3562		1.4709	2.3612	3.2217	4.7983	4.6091	3.3554	2.1829	1.0806
C7	1.3544	2.3035	2.3612	2.2869	2.2741	1.4709		1.4620	2.1981	3.3306	3.4067	3.3473	3.3308	2.2813
C8	2.2869	2.2741	1.4709	1.3544	2.3035	2.3612	1.4620		3.3473	3.3308	2.2813	2.1981	3.3306	3.4067
H9	1.0830	2.2842	3.3554	4.4486	4.3771	3.2217	2.1981	3.3473		2.7008	4.3698	5.4713	5.3657	3.4078
H10	2.2824	1.0820	2.1829	4.6802	5.4182	4.7983	3.3306	3.3308	2.7008		2.6516	5.3657	6.4989	5.4615
H11	3.3833	2.1830	1.0806	3.2077	4.5150	4.6091	3.4067	2.2813	4.3698	2.6516		3.4078	5.4615	5.6109
H12	4.4486	4.3771	3.2217	1.0830	2.2842	3.3554	3.3473	2.1981	5.4713	5.3657	3.4078		2.7008	4.3698
H13	4.6802	5.4182	4.7983	2.2824	1.0820	2.1829	3.3308	3.3306	5.3657	6.4989	5.4615	2.7008		2.6516
H14	3.2077	4.5150	4.6091	3.3833	2.1830	1.0806	2.2813	3.4067	3.4078	5.4615	5.6109	4.3698	2.6516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.511	C1	C2	H10	123.758
C1	C7	C6	144.246	C1	C7	C8	108.521
C2	C1	C7	107.701	C2	C1	H9	123.843
C2	C3	C8	107.034	C2	C3	H11	126.868
C3	C2	H10	126.731	C3	C8	C4	144.246
C3	C8	C7	107.233	C4	C5	C6	109.511
C4	C5	H13	123.758	C4	C8	C7	108.521
C5	C4	C8	107.701	C5	C4	H12	123.843
C5	C6	C7	107.034	C5	C6	H14	126.868
C6	C5	H13	126.731	C6	C7	C8	107.233
C7	C1	H9	128.456	C7	C6	H14	126.098
C8	C3	H11	126.098	C8	C4	H12	128.456

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: MP2/6-31G(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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)