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	hartrees
Energy at 0K	-305.334721
Energy at 298.15K	-305.340059
HF Energy	-304.618080
Nuclear repulsion energy	310.431791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3267	3097	0.00
2	A_g	3244	3075	0.00
3	A_g	3233	3065	0.00
4	A_g	1603	1520	0.00
5	A_g	1521	1442	0.00
6	A_g	1371	1300	0.00
7	A_g	1303	1235	0.00
8	A_g	1173	1112	0.00
9	A_g	1150	1091	0.00
10	A_g	900	853	0.00
11	A_g	834	790	0.00
12	A_g	749	710	0.00
13	A_g	646	612	0.00
14	A_u	854	809	7.70
15	A_u	792	750	32.04
16	A_u	687	651	110.15
17	A_u	484	459	2.45
18	A_u	290	275	2.62
19	A_u	100	94	7.63
20	B_g	870	825	0.00
21	B_g	817	775	0.00
22	B_g	709	672	0.00
23	B_g	612	580	0.00
24	B_g	531	503	0.00
25	B_u	3267	3097	23.11
26	B_u	3244	3075	9.07
27	B_u	3234	3066	6.76
28	B_u	1597	1513	10.79
29	B_u	1490	1413	4.93
30	B_u	1365	1294	12.44
31	B_u	1292	1224	11.38
32	B_u	1155	1095	20.08
33	B_u	1030	977	15.44
34	B_u	896	849	0.96
35	B_u	877	832	5.33
36	B_u	437	415	3.36

Atom	x (Å)	y (Å)
C1	1.360	1.110
C2	2.192	-0.173
C3	1.360	-1.260
C4	-1.360	-1.110
C5	-2.192	0.173
C6	-1.360	1.260
C7	0.046	0.745
C8	-0.046	-0.745
H9	1.787	2.108
H10	3.275	-0.186
H11	1.655	-2.302
H12	-1.787	-2.108
H13	-3.275	0.186
H14	-1.655	2.302

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5288	2.3703	3.5118	3.6738	2.7247	1.3641	2.3282	1.0848	2.3123	3.4247	4.5014	4.7269	3.2425
C2	1.5288		1.3689	3.6738	4.3972	3.8301	2.3339	2.3099	2.3157	1.0835	2.1956	4.4247	5.4788	4.5741
C3	2.3703	1.3689		2.7247	3.8301	3.7083	2.3975	1.4975	3.3944	2.1958	1.0826	3.2597	4.8557	4.6668
C4	3.5118	3.6738	2.7247		1.5288	2.3703	2.3282	1.3641	4.5014	4.7269	3.2425	1.0848	2.3123	3.4247
C5	3.6738	4.3972	3.8301	1.5288		1.3689	2.3099	2.3339	4.4247	5.4788	4.5741	2.3157	1.0835	2.1956
C6	2.7247	3.8301	3.7083	2.3703	1.3689		1.4975	2.3975	3.2597	4.8557	4.6668	3.3944	2.1958	1.0826
C7	1.3641	2.3339	2.3975	2.3282	2.3099	1.4975		1.4932	2.2110	3.3608	3.4457	3.3910	3.3680	2.3059
C8	2.3282	2.3099	1.4975	1.3641	2.3339	2.3975	1.4932		3.3910	3.3680	2.3059	2.2110	3.3608	3.4457
H9	1.0848	2.3157	3.3944	4.5014	4.4247	3.2597	2.2110	3.3910		2.7336	4.4111	5.5268	5.4152	3.4482
H10	2.3123	1.0835	2.1958	4.7269	5.4788	4.8557	3.3608	3.3680	2.7336		2.6648	5.4152	6.5611	5.5225
H11	3.4247	2.1956	1.0826	3.2425	4.5741	4.6668	3.4457	2.3059	4.4111	2.6648		3.4482	5.5225	5.6701
H12	4.5014	4.4247	3.2597	1.0848	2.3157	3.3944	3.3910	2.2110	5.5268	5.4152	3.4482		2.7336	4.4111
H13	4.7269	5.4788	4.8557	2.3123	1.0835	2.1958	3.3680	3.3608	5.4152	6.5611	5.5225	2.7336		2.6648
H14	3.2425	4.5741	4.6668	3.4247	2.1956	1.0826	2.3059	3.4457	3.4482	5.5225	5.6701	4.4111	2.6648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.643	C1	C2	H10	123.644
C1	C7	C6	144.368	C1	C7	C8	109.055
C2	C1	C7	107.424	C2	C1	H9	123.864
C2	C3	C8	107.301	C2	C3	H11	126.773
C3	C2	H10	126.714	C3	C8	C4	144.368
C3	C8	C7	106.577	C4	C5	C6	109.643
C4	C5	H13	123.644	C4	C8	C7	109.055
C5	C4	C8	107.424	C5	C4	H12	123.864
C5	C6	C7	107.301	C5	C6	H14	126.773
C6	C5	H13	126.714	C6	C7	C8	106.577
C7	C1	H9	128.712	C7	C6	H14	125.926
C8	C3	H11	125.926	C8	C4	H12	128.712

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: MP2=FULL/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=FULL/3-21G*

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)