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	hartrees
Energy at 0K	-307.496598
Energy at 298.15K	-307.501838
HF Energy	-306.405848
Nuclear repulsion energy	313.712081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3267	3104	0.00
2	A_g	3244	3083	0.00
3	A_g	3229	3068	0.00
4	A_g	1628	1547	0.00
5	A_g	1541	1464	0.00
6	A_g	1391	1321	0.00
7	A_g	1323	1257	0.00
8	A_g	1195	1135	0.00
9	A_g	1102	1047	0.00
10	A_g	977	928	0.00
11	A_g	861	818	0.00
12	A_g	713	678	0.00
13	A_g	658	625	0.00
14	A_u	834	793	4.00
15	A_u	788	749	23.78
16	A_u	676	642	98.62
17	A_u	442	420	3.01
18	A_u	284	270	1.95
19	A_u	66	63	6.33
20	B_g	868	825	0.00
21	B_g	827	786	0.00
22	B_g	697	662	0.00
23	B_g	576	547	0.00
24	B_g	501	476	0.00
25	B_u	3267	3104	22.32
26	B_u	3245	3083	9.85
27	B_u	3230	3069	13.59
28	B_u	1626	1545	33.75
29	B_u	1515	1440	10.89
30	B_u	1339	1273	16.30
31	B_u	1265	1202	17.74
32	B_u	1127	1071	35.95
33	B_u	1055	1003	3.63
34	B_u	962	914	4.74
35	B_u	842	800	4.99
36	B_u	441	419	3.37

Atom	x (Å)	y (Å)
C1	1.348	1.097
C2	2.172	-0.159
C3	1.348	-1.242
C4	-1.348	-1.097
C5	-2.172	0.159
C6	-1.348	1.242
C7	0.038	0.732
C8	-0.038	-0.732
H9	1.769	2.098
H10	3.256	-0.170
H11	1.646	-2.284
H12	-1.769	-2.098
H13	-3.256	0.170
H14	-1.646	2.284

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5015	2.3393	3.4760	3.6425	2.7000	1.3597	2.2952	1.0857	2.2906	3.3940	4.4634	4.6967	3.2205
C2	1.5015		1.3611	3.6425	4.3546	3.7881	2.3119	2.2830	2.2922	1.0848	2.1894	4.3917	5.4377	4.5318
C3	2.3393	1.3611		2.7000	3.7881	3.6663	2.3695	1.4771	3.3666	2.1888	1.0834	3.2321	4.8161	4.6257
C4	3.4760	3.6425	2.7000		1.5015	2.3393	2.2952	1.3597	4.4634	4.6967	3.2205	1.0857	2.2906	3.3940
C5	3.6425	4.3546	3.7881	1.5015		1.3611	2.2830	2.3119	4.3917	5.4377	4.5318	2.2922	1.0848	2.1894
C6	2.7000	3.7881	3.6663	2.3393	1.3611		1.4771	2.3695	3.2321	4.8161	4.6257	3.3666	2.1888	1.0834
C7	1.3597	2.3119	2.3695	2.2952	2.2830	1.4771		1.4665	2.2045	3.3422	3.4178	3.3578	3.3421	2.2898
C8	2.2952	2.2830	1.4771	1.3597	2.3119	2.3695	1.4665		3.3578	3.3421	2.2898	2.2045	3.3422	3.4178
H9	1.0857	2.2922	3.3666	4.4634	4.3917	3.2321	2.2045	3.3578		2.7123	4.3836	5.4881	5.3821	3.4195
H10	2.2906	1.0848	2.1888	4.6967	5.4377	4.8161	3.3422	3.3421	2.7123		2.6575	5.3821	6.5214	5.4819
H11	3.3940	2.1894	1.0834	3.2205	4.5318	4.6257	3.4178	2.2898	4.3836	2.6575		3.4195	5.4819	5.6302
H12	4.4634	4.3917	3.2321	1.0857	2.2922	3.3666	3.3578	2.2045	5.4881	5.3821	3.4195		2.7123	4.3836
H13	4.6967	5.4377	4.8161	2.2906	1.0848	2.1888	3.3421	3.3422	5.3821	6.5214	5.4819	2.7123		2.6575
H14	3.2205	4.5318	4.6257	3.3940	2.1894	1.0834	2.2898	3.4178	3.4195	5.4819	5.6302	4.3836	2.6575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.510	C1	C2	H10	123.867
C1	C7	C6	144.242	C1	C7	C8	108.545
C2	C1	C7	107.700	C2	C1	H9	123.942
C2	C3	C8	107.032	C2	C3	H11	126.822
C3	C2	H10	126.623	C3	C8	C4	144.242
C3	C8	C7	107.213	C4	C5	C6	109.510
C4	C5	H13	123.867	C4	C8	C7	108.545
C5	C4	C8	107.700	C5	C4	H12	123.942
C5	C6	C7	107.032	C5	C6	H14	126.822
C6	C5	H13	126.623	C6	C7	C8	107.213
C7	C1	H9	128.358	C7	C6	H14	126.146
C8	C3	H11	126.146	C8	C4	H12	128.358

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)