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	hartrees
Energy at 0K	-307.404864
Energy at 298.15K	-307.410369
HF Energy	-306.364944
Nuclear repulsion energy	312.241927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3279	3123	0.00
2	A_g	3256	3101	0.00
3	A_g	3240	3086	0.00
4	A_g	1632	1554	0.00
5	A_g	1547	1474	0.00
6	A_g	1393	1327	0.00
7	A_g	1325	1262	0.00
8	A_g	1188	1131	0.00
9	A_g	1090	1038	0.00
10	A_g	975	929	0.00
11	A_g	860	819	0.00
12	A_g	709	675	0.00
13	A_g	657	626	0.00
14	A_u	864	823	0.09
15	A_u	845	805	18.41
16	A_u	704	671	82.22
17	A_u	479	456	5.71
18	A_u	292	278	1.32
19	A_u	128	122	6.09
20	B_g	889	847	0.00
21	B_g	867	826	0.00
22	B_g	741	705	0.00
23	B_g	633	603	0.00
24	B_g	527	502	0.00
25	B_u	3279	3123	19.36
26	B_u	3256	3102	8.16
27	B_u	3241	3087	12.38
28	B_u	1633	1556	35.10
29	B_u	1522	1450	11.50
30	B_u	1334	1271	17.02
31	B_u	1259	1199	18.45
32	B_u	1122	1069	36.62
33	B_u	1053	1003	1.66
34	B_u	959	914	5.81
35	B_u	836	796	4.69
36	B_u	439	418	3.41

Atom	x (Å)	y (Å)
C1	1.355	1.105
C2	2.183	-0.154
C3	1.355	-1.245
C4	-1.355	-1.105
C5	-2.183	0.154
C6	-1.355	1.245
C7	0.037	0.735
C8	-0.037	-0.735
H9	1.777	2.115
H10	3.277	-0.165
H11	1.658	-2.295
H12	-1.777	-2.115
H13	-3.277	0.165
H14	-1.658	2.295

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5065	2.3499	3.4968	3.6640	2.7140	1.3685	2.3076	1.0950	2.3036	3.4133	4.4921	4.7268	3.2396
C2	1.5065		1.3700	3.6640	4.3773	3.8049	2.3227	2.2956	2.3049	1.0941	2.2049	4.4195	5.4698	4.5553
C3	2.3499	1.3700		2.7140	3.8049	3.6807	2.3788	1.4830	3.3867	2.2049	1.0927	3.2509	4.8423	4.6488
C4	3.4968	3.6640	2.7140		1.5065	2.3499	2.3076	1.3685	4.4921	4.7268	3.2396	1.0950	2.3036	3.4133
C5	3.6640	4.3773	3.8049	1.5065		1.3700	2.2956	2.3227	4.4195	5.4698	4.5553	2.3049	1.0941	2.2049
C6	2.7140	3.8049	3.6807	2.3499	1.3700		1.4830	2.3788	3.2509	4.8423	4.6488	3.3867	2.2049	1.0927
C7	1.3685	2.3227	2.3788	2.3076	2.2956	1.4830		1.4725	2.2205	3.3626	3.4364	3.3790	3.3634	2.3037
C8	2.3076	2.2956	1.4830	1.3685	2.3227	2.3788	1.4725		3.3790	3.3634	2.3037	2.2205	3.3626	3.4364
H9	1.0950	2.3049	3.3867	4.4921	4.4195	3.2509	2.2205	3.3790		2.7293	4.4118	5.5253	5.4176	3.4397
H10	2.3036	1.0941	2.2049	4.7268	5.4698	4.8423	3.3626	3.3634	2.7293		2.6759	5.4176	6.5628	5.5142
H11	3.4133	2.2049	1.0927	3.2396	4.5553	4.6488	3.4364	2.3037	4.4118	2.6759		3.4397	5.5142	5.6625
H12	4.4921	4.4195	3.2509	1.0950	2.3049	3.3867	3.3790	2.2205	5.5253	5.4176	3.4397		2.7293	4.4118
H13	4.7268	5.4698	4.8423	2.3036	1.0941	2.2049	3.3634	3.3626	5.4176	6.5628	5.5142	2.7293		2.6759
H14	3.2396	4.5553	4.6488	3.4133	2.2049	1.0927	2.3037	3.4364	3.4397	5.5142	5.6625	4.4118	2.6759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.466	C1	C2	H10	123.930
C1	C7	C6	144.228	C1	C7	C8	108.575
C2	C1	C7	107.684	C2	C1	H9	123.987
C2	C3	C8	107.078	C2	C3	H11	126.731
C3	C2	H10	126.604	C3	C8	C4	144.228
C3	C8	C7	107.197	C4	C5	C6	109.466
C4	C5	H13	123.930	C4	C8	C7	108.575
C5	C4	C8	107.684	C5	C4	H12	123.987
C5	C6	C7	107.078	C5	C6	H14	126.731
C6	C5	H13	126.604	C6	C7	C8	107.197
C7	C1	H9	128.330	C7	C6	H14	126.191
C8	C3	H11	126.191	C8	C4	H12	128.330

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)