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	hartrees
Energy at 0K	-307.460325
Energy at 298.15K
HF Energy	-306.363078
Nuclear repulsion energy	314.373138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3315	3113	0.00
2	A_g	3293	3093	0.00
3	A_g	3277	3077	0.00
4	A_g	1650	1550	0.00
5	A_g	1565	1470	0.00
6	A_g	1417	1330	0.00
7	A_g	1348	1266	0.00
8	A_g	1217	1143	0.00
9	A_g	1125	1057	0.00
10	A_g	990	930	0.00
11	A_g	869	816	0.00
12	A_g	721	678	0.00
13	A_g	664	624	0.00
14	A_u	839	788	8.53
15	A_u	777	729	29.62
16	A_u	678	637	127.94
17	A_u	424	398	1.84
18	A_u	279	262	2.20
19	A_u	113i	106i	6.36
20	B_g	872	819	0.00
21	B_g	820	770	0.00
22	B_g	685	643	0.00
23	B_g	511	480	0.00
24	B_g	321	301	0.00
25	B_u	3315	3113	23.29
26	B_u	3293	3093	9.47
27	B_u	3278	3078	14.01
28	B_u	1645	1545	40.79
29	B_u	1535	1442	12.48
30	B_u	1367	1284	14.48
31	B_u	1293	1214	16.80
32	B_u	1148	1078	38.60
33	B_u	1072	1007	4.95
34	B_u	977	917	5.18
35	B_u	851	799	5.72
36	B_u	448	421	3.76

Atom	x (Å)	y (Å)
C1	1.346	1.097
C2	2.167	-0.153
C3	1.346	-1.238
C4	-1.346	-1.097
C5	-2.167	0.153
C6	-1.346	1.238
C7	0.038	0.730
C8	-0.038	-0.730
H9	1.764	2.095
H10	3.248	-0.164
H11	1.644	-2.275
H12	-1.764	-2.095
H13	-3.248	0.164
H14	-1.644	2.275

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4964	2.3350	3.4725	3.6377	2.6950	1.3585	2.2920	1.0818	2.2823	3.3856	4.4563	4.6876	3.2138
C2	1.4964		1.3607	3.6377	4.3458	3.7786	2.3059	2.2794	2.2840	1.0806	2.1854	4.3848	5.4248	4.5198
C3	2.3350	1.3607		2.6950	3.7786	3.6569	2.3632	1.4735	3.3588	2.1847	1.0795	3.2257	4.8028	4.6134
C4	3.4725	3.6377	2.6950		1.4964	2.3350	2.2920	1.3585	4.4563	4.6876	3.2138	1.0818	2.2823	3.3856
C5	3.6377	4.3458	3.7786	1.4964		1.3607	2.2794	2.3059	4.3848	5.4248	4.5198	2.2840	1.0806	2.1854
C6	2.6950	3.7786	3.6569	2.3350	1.3607		1.4735	2.3632	3.2257	4.8028	4.6134	3.3588	2.1847	1.0795
C7	1.3585	2.3059	2.3632	2.2920	2.2794	1.4735		1.4626	2.2005	3.3326	3.4081	3.3507	3.3342	2.2839
C8	2.2920	2.2794	1.4735	1.3585	2.3059	2.3632	1.4626		3.3507	3.3342	2.2839	2.2005	3.3326	3.4081
H9	1.0818	2.2840	3.3588	4.4563	4.3848	3.2257	2.2005	3.3507		2.7024	4.3717	5.4772	5.3712	3.4133
H10	2.2823	1.0806	2.1847	4.6876	5.4248	4.8028	3.3326	3.3342	2.7024		2.6514	5.3712	6.5044	5.4667
H11	3.3856	2.1854	1.0795	3.2138	4.5198	4.6134	3.4081	2.2839	4.3717	2.6514		3.4133	5.4667	5.6146
H12	4.4563	4.3848	3.2257	1.0818	2.2840	3.3588	3.3507	2.2005	5.4772	5.3712	3.4133		2.7024	4.3717
H13	4.6876	5.4248	4.8028	2.2823	1.0806	2.1847	3.3342	3.3326	5.3712	6.5044	5.4667	2.7024		2.6514
H14	3.2138	4.5198	4.6134	3.3856	2.1854	1.0795	2.2839	3.4081	3.4133	5.4667	5.6146	4.3717	2.6514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.535	C1	C2	H10	123.863
C1	C7	C6	144.187	C1	C7	C8	108.616
C2	C1	C7	107.647	C2	C1	H9	123.936
C2	C3	C8	107.005	C2	C3	H11	126.781
C3	C2	H10	126.602	C3	C8	C4	144.187
C3	C8	C7	107.197	C4	C5	C6	109.535
C4	C5	H13	123.863	C4	C8	C7	108.616
C5	C4	C8	107.647	C5	C4	H12	123.936
C5	C6	C7	107.005	C5	C6	H14	126.781
C6	C5	H13	126.602	C6	C7	C8	107.197
C7	C1	H9	128.418	C7	C6	H14	126.214
C8	C3	H11	126.214	C8	C4	H12	128.418

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)