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	hartrees
Energy at 0K	-305.321035
Energy at 298.15K	-305.326380
HF Energy	-304.617963
Nuclear repulsion energy	310.375259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3267	3118	0.00
2	A_g	3243	3096	0.00
3	A_g	3233	3086	0.00
4	A_g	1603	1530	0.00
5	A_g	1520	1451	0.00
6	A_g	1371	1308	0.00
7	A_g	1303	1244	0.00
8	A_g	1172	1119	0.00
9	A_g	1150	1098	0.00
10	A_g	899	858	0.00
11	A_g	833	795	0.00
12	A_g	748	714	0.00
13	A_g	646	616	0.00
14	A_u	853	814	7.74
15	A_u	790	754	32.06
16	A_u	686	654	110.23
17	A_u	483	461	2.36
18	A_u	290	277	2.62
19	A_u	96	91	7.63
20	B_g	869	830	0.00
21	B_g	816	779	0.00
22	B_g	707	675	0.00
23	B_g	610	582	0.00
24	B_g	530	506	0.00
25	B_u	3266	3118	23.28
26	B_u	3243	3096	9.19
27	B_u	3234	3087	6.78
28	B_u	1596	1523	10.81
29	B_u	1490	1422	4.92
30	B_u	1365	1303	12.42
31	B_u	1291	1233	11.34
32	B_u	1155	1102	20.00
33	B_u	1030	983	15.45
34	B_u	896	855	0.97
35	B_u	877	837	5.32
36	B_u	437	417	3.36

Atom	x (Å)	y (Å)
C1	1.361	1.111
C2	2.192	-0.173
C3	1.361	-1.260
C4	-1.361	-1.111
C5	-2.192	0.173
C6	-1.361	1.260
C7	0.046	0.745
C8	-0.046	-0.745
H9	1.788	2.108
H10	3.276	-0.186
H11	1.656	-2.302
H12	-1.788	-2.108
H13	-3.276	0.186
H14	-1.656	2.302

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5290	2.3707	3.5125	3.6745	2.7252	1.3644	2.3286	1.0849	2.3126	3.4251	4.5021	4.7277	3.2431
C2	1.5290		1.3691	3.6745	4.3980	3.8308	2.3343	2.3103	2.3159	1.0836	2.1959	4.4255	5.4797	4.5749
C3	2.3707	1.3691		2.7252	3.8308	3.7090	2.3979	1.4978	3.3949	2.1961	1.0827	3.2604	4.8565	4.6676
C4	3.5125	3.6745	2.7252		1.5290	2.3707	2.3286	1.3644	4.5021	4.7277	3.2431	1.0849	2.3126	3.4251
C5	3.6745	4.3980	3.8308	1.5290		1.3691	2.3103	2.3343	4.4255	5.4797	4.5749	2.3159	1.0836	2.1959
C6	2.7252	3.8308	3.7090	2.3707	1.3691		1.4978	2.3979	3.2604	4.8565	4.6676	3.3949	2.1961	1.0827
C7	1.3644	2.3343	2.3979	2.3286	2.3103	1.4978		1.4935	2.2113	3.3613	3.4463	3.3915	3.3686	2.3062
C8	2.3286	2.3103	1.4978	1.3644	2.3343	2.3979	1.4935		3.3915	3.3686	2.3062	2.2113	3.3613	3.4463
H9	1.0849	2.3159	3.3949	4.5021	4.4255	3.2604	2.2113	3.3915		2.7338	4.4116	5.5276	5.4161	3.4490
H10	2.3126	1.0836	2.1961	4.7277	5.4797	4.8565	3.3613	3.3686	2.7338		2.6651	5.4161	6.5621	5.5234
H11	3.4251	2.1959	1.0827	3.2431	4.5749	4.6676	3.4463	2.3062	4.4116	2.6651		3.4490	5.5234	5.6711
H12	4.5021	4.4255	3.2604	1.0849	2.3159	3.3949	3.3915	2.2113	5.5276	5.4161	3.4490		2.7338	4.4116
H13	4.7277	5.4797	4.8565	2.3126	1.0836	2.1961	3.3686	3.3613	5.4161	6.5621	5.5234	2.7338		2.6651
H14	3.2431	4.5749	4.6676	3.4251	2.1959	1.0827	2.3062	3.4463	3.4490	5.5234	5.6711	4.4116	2.6651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.645	C1	C2	H10	123.642
C1	C7	C6	144.371	C1	C7	C8	109.053
C2	C1	C7	107.426	C2	C1	H9	123.860
C2	C3	C8	107.300	C2	C3	H11	126.773
C3	C2	H10	126.713	C3	C8	C4	144.371
C3	C8	C7	106.576	C4	C5	C6	109.645
C4	C5	H13	123.642	C4	C8	C7	109.053
C5	C4	C8	107.426	C5	C4	H12	123.860
C5	C6	C7	107.300	C5	C6	H14	126.773
C6	C5	H13	126.713	C6	C7	C8	106.576
C7	C1	H9	128.714	C7	C6	H14	125.927
C8	C3	H11	125.927	C8	C4	H12	128.714

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)