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	hartrees
Energy at 0K	-307.815844
Energy at 298.15K	-307.821571
HF Energy	-306.443021
Nuclear repulsion energy	316.262442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3291	3125	0.00
2	A_g	3267	3101	0.00
3	A_g	3251	3087	0.00
4	A_g	1632	1549	0.00
5	A_g	1544	1466	0.00
6	A_g	1402	1331	0.00
7	A_g	1330	1263	0.00
8	A_g	1203	1142	0.00
9	A_g	1114	1058	0.00
10	A_g	979	929	0.00
11	A_g	867	823	0.00
12	A_g	717	681	0.00
13	A_g	662	629	0.00
14	A_u	922	875	8.52
15	A_u	884	839	14.67
16	A_u	731	694	93.37
17	A_u	511	485	9.30
18	A_u	298	283	1.44
19	A_u	154	146	6.63
20	B_g	927	881	0.00
21	B_g	914	868	0.00
22	B_g	783	744	0.00
23	B_g	667	633	0.00
24	B_g	552	524	0.00
25	B_u	3291	3124	16.65
26	B_u	3267	3102	5.57
27	B_u	3252	3087	10.11
28	B_u	1637	1555	41.32
29	B_u	1524	1447	12.15
30	B_u	1349	1281	16.70
31	B_u	1278	1214	16.80
32	B_u	1138	1080	39.66
33	B_u	1068	1014	3.17
34	B_u	968	919	6.28
35	B_u	846	804	5.32
36	B_u	439	417	3.41

Atom	x (Å)	y (Å)
C1	1.336	1.088
C2	2.154	-0.157
C3	1.336	-1.232
C4	-1.336	-1.088
C5	-2.154	0.157
C6	-1.336	1.232
C7	0.038	0.725
C8	-0.038	-0.725
H9	1.752	2.080
H10	3.228	-0.170
H11	1.632	-2.264
H12	-1.752	-2.080
H13	-3.228	0.170
H14	-1.632	2.264

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4893	2.3195	3.4460	3.6120	2.6763	1.3482	2.2748	1.0755	2.2716	3.3645	4.4236	4.6557	3.1928
C2	1.4893		1.3503	3.6120	4.3191	3.7563	2.2928	2.2640	2.2727	1.0743	2.1703	4.3532	5.3918	4.4938
C3	2.3195	1.3503		2.6763	3.7563	3.6347	2.3487	1.4642	3.3375	2.1696	1.0736	3.2022	4.7745	4.5858
C4	3.4460	3.6120	2.6763		1.4893	2.3195	2.2748	1.3482	4.4236	4.6557	3.1928	1.0755	2.2716	3.3645
C5	3.6120	4.3191	3.7563	1.4893		1.3503	2.2640	2.2928	4.3532	5.3918	4.4938	2.2727	1.0743	2.1703
C6	2.6763	3.7563	3.6347	2.3195	1.3503		1.4642	2.3487	3.2022	4.7745	4.5858	3.3375	2.1696	1.0736
C7	1.3482	2.2928	2.3487	2.2748	2.2640	1.4642		1.4526	2.1846	3.3135	3.3877	3.3272	3.3126	2.2704
C8	2.2748	2.2640	1.4642	1.3482	2.2928	2.3487	1.4526		3.3272	3.3126	2.2704	2.1846	3.3135	3.3877
H9	1.0755	2.2727	3.3375	4.4236	4.3532	3.2022	2.1846	3.3272		2.6906	4.3451	5.4383	5.3335	3.3888
H10	2.2716	1.0743	2.1696	4.6557	5.3918	4.7745	3.3135	3.3126	2.6906		2.6329	5.3335	6.4650	5.4353
H11	3.3645	2.1703	1.0736	3.1928	4.4938	4.5858	3.3877	2.2704	4.3451	2.6329		3.3888	5.4353	5.5815
H12	4.4236	4.3532	3.2022	1.0755	2.2727	3.3375	3.3272	2.1846	5.4383	5.3335	3.3888		2.6906	4.3451
H13	4.6557	5.3918	4.7745	2.2716	1.0743	2.1696	3.3126	3.3135	5.3335	6.4650	5.4353	2.6906		2.6329
H14	3.1928	4.4938	4.5858	3.3645	2.1703	1.0736	2.2704	3.3877	3.3888	5.4353	5.5815	4.3451	2.6329

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.439	C1	C2	H10	123.965
C1	C7	C6	144.172	C1	C7	C8	108.565
C2	C1	C7	107.703	C2	C1	H9	123.979
C2	C3	C8	107.031	C2	C3	H11	126.736
C3	C2	H10	126.596	C3	C8	C4	144.172
C3	C8	C7	107.263	C4	C5	C6	109.439
C4	C5	H13	123.965	C4	C8	C7	108.565
C5	C4	C8	107.703	C5	C4	H12	123.979
C5	C6	C7	107.031	C5	C6	H14	126.736
C6	C5	H13	126.596	C6	C7	C8	107.263
C7	C1	H9	128.318	C7	C6	H14	126.233
C8	C3	H11	126.233	C8	C4	H12	128.318

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)