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	hartrees
Energy at 0K	-307.400636
Energy at 298.15K	-307.405986
HF Energy	-306.352818
Nuclear repulsion energy	314.442405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3320	3109	0.00
2	A_g	3298	3088	0.00
3	A_g	3281	3073	0.00
4	A_g	1659	1554	0.00
5	A_g	1579	1479	0.00
6	A_g	1420	1330	0.00
7	A_g	1353	1267	0.00
8	A_g	1222	1144	0.00
9	A_g	1131	1059	0.00
10	A_g	994	931	0.00
11	A_g	870	814	0.00
12	A_g	721	676	0.00
13	A_g	666	624	0.00
14	A_u	842	788	5.91
15	A_u	795	745	20.46
16	A_u	690	646	81.91
17	A_u	448	420	1.47
18	A_u	290	272	1.42
19	A_u	94	88	4.04
20	B_g	876	820	0.00
21	B_g	829	777	0.00
22	B_g	713	668	0.00
23	B_g	597	559	0.00
24	B_g	508	476	0.00
25	B_u	3320	3109	25.24
26	B_u	3298	3089	9.89
27	B_u	3282	3073	15.03
28	B_u	1656	1551	29.49
29	B_u	1549	1451	9.42
30	B_u	1374	1287	14.34
31	B_u	1297	1215	17.10
32	B_u	1152	1079	31.59
33	B_u	1075	1007	5.85
34	B_u	980	918	3.56
35	B_u	851	797	5.26
36	B_u	449	420	3.11

Atom	x (Å)	y (Å)
C1	1.345	1.096
C2	2.166	-0.156
C3	1.345	-1.239
C4	-1.345	-1.096
C5	-2.166	0.156
C6	-1.345	1.239
C7	0.038	0.731
C8	-0.038	-0.731
H9	1.765	2.093
H10	3.247	-0.166
H11	1.644	-2.277
H12	-1.765	-2.093
H13	-3.247	0.166
H14	-1.644	2.277

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4968	2.3350	3.4702	3.6348	2.6942	1.3574	2.2914	1.0822	2.2822	3.3859	4.4548	4.6853	3.2136
C2	1.4968		1.3591	3.6348	4.3430	3.7780	2.3055	2.2776	2.2845	1.0810	2.1845	4.3826	5.4223	4.5199
C3	2.3350	1.3591		2.6942	3.7780	3.6578	2.3644	1.4734	3.3587	2.1835	1.0798	3.2255	4.8022	4.6145
C4	3.4702	3.6348	2.6942		1.4968	2.3350	2.2914	1.3574	4.4548	4.6853	3.2136	1.0822	2.2822	3.3859
C5	3.6348	4.3430	3.7780	1.4968		1.3591	2.2776	2.3055	4.3826	5.4223	4.5199	2.2845	1.0810	2.1845
C6	2.6942	3.7780	3.6578	2.3350	1.3591		1.4734	2.3644	3.2255	4.8022	4.6145	3.3587	2.1835	1.0798
C7	1.3574	2.3055	2.3644	2.2914	2.2776	1.4734		1.4640	2.1999	3.3321	3.4096	3.3507	3.3329	2.2840
C8	2.2914	2.2776	1.4734	1.3574	2.3055	2.3644	1.4640		3.3507	3.3329	2.2840	2.1999	3.3321	3.4096
H9	1.0822	2.2845	3.3587	4.4548	4.3826	3.2255	2.1999	3.3507		2.7019	4.3719	5.4764	5.3698	3.4136
H10	2.2822	1.0810	2.1835	4.6853	5.4223	4.8022	3.3321	3.3329	2.7019		2.6508	5.3698	6.5022	5.4665
H11	3.3859	2.1845	1.0798	3.2136	4.5199	4.6145	3.4096	2.2840	4.3719	2.6508		3.4136	5.4665	5.6161
H12	4.4548	4.3826	3.2255	1.0822	2.2845	3.3587	3.3507	2.1999	5.4764	5.3698	3.4136		2.7019	4.3719
H13	4.6853	5.4223	4.8022	2.2822	1.0810	2.1835	3.3329	3.3321	5.3698	6.5022	5.4665	2.7019		2.6508
H14	3.2136	4.5199	4.6145	3.3859	2.1845	1.0798	2.2840	3.4096	3.4136	5.4665	5.6161	4.3719	2.6508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.599	C1	C2	H10	123.795
C1	C7	C6	144.233	C1	C7	C8	108.556
C2	C1	C7	107.657	C2	C1	H9	123.916
C2	C3	C8	106.977	C2	C3	H11	126.816
C3	C2	H10	126.606	C3	C8	C4	144.233
C3	C8	C7	107.211	C4	C5	C6	109.599
C4	C5	H13	123.795	C4	C8	C7	108.556
C5	C4	C8	107.657	C5	C4	H12	123.916
C5	C6	C7	106.977	C5	C6	H14	126.816
C6	C5	H13	126.606	C6	C7	C8	107.211
C7	C1	H9	128.428	C7	C6	H14	126.207
C8	C3	H11	126.207	C8	C4	H12	128.428

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)