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	hartrees
Energy at 0K	-48.327863
Energy at 298.15K
HF Energy	-47.310423
Nuclear repulsion energy	152.961523

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3253	3100	0.00
2	A_g	3233	3080	0.00
3	A_g	3218	3066	0.00
4	A_g	1616	1540	0.00
5	A_g	1530	1458	0.00
6	A_g	1395	1329	0.00
7	A_g	1324	1262	0.00
8	A_g	1194	1138	0.00
9	A_g	1105	1053	0.00
10	A_g	973	928	0.00
11	A_g	853	813	0.00
12	A_g	709	675	0.00
13	A_g	652	621	0.00
14	A_u	765	729	14.28
15	A_u	655	624	160.21
16	A_u	606	577	6.54
17	A_u	313	298	0.01
18	A_u	267	254	5.03
19	A_u	99i	94i	0.99
20	B_g	828	788	0.00
21	B_g	723	688	0.00
22	B_g	663	632	0.00
23	B_g	522	498	0.00
24	B_g	433	413	0.00
25	B_u	3253	3100	30.60
26	B_u	3233	3080	16.04
27	B_u	3219	3067	17.56
28	B_u	1611	1535	31.82
29	B_u	1501	1430	12.52
30	B_u	1340	1277	16.04
31	B_u	1268	1208	17.25
32	B_u	1129	1076	38.24
33	B_u	1051	1001	4.58
34	B_u	959	914	4.53
35	B_u	836	796	5.33
36	B_u	436	416	3.74

Atom	x (Å)	y (Å)
C1	1.355	1.104
C2	2.183	-0.159
C3	1.355	-1.250
C4	-1.355	-1.104
C5	-2.183	0.159
C6	-1.355	1.250
C7	0.039	0.736
C8	-0.039	-0.736
H9	1.777	2.107
H10	3.270	-0.171
H11	1.654	-2.294
H12	-1.777	-2.107
H13	-3.270	0.171
H14	-1.654	2.294

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5101	2.3533	3.4951	3.6618	2.7138	1.3665	2.3077	1.0883	2.3005	3.4103	4.4851	4.7182	3.2360
C2	1.5101		1.3692	3.6618	4.3776	3.8082	2.3233	2.2954	2.3020	1.0872	2.1988	4.4131	5.4631	4.5543
C3	2.3533	1.3692		2.7138	3.8082	3.6866	2.3819	1.4856	3.3829	2.1982	1.0859	3.2472	4.8384	4.6487
C4	3.4951	3.6618	2.7138		1.5101	2.3533	2.3077	1.3665	4.4851	4.7182	3.2360	1.0883	2.3005	3.4103
C5	3.6618	4.3776	3.8082	1.5101		1.3692	2.2954	2.3233	4.4131	5.4631	4.5543	2.3020	1.0872	2.1988
C6	2.7138	3.8082	3.6866	2.3533	1.3692		1.4856	2.3819	3.2472	4.8384	4.6487	3.3829	2.1982	1.0859
C7	1.3665	2.3233	2.3819	2.3077	2.2954	1.4856		1.4733	2.2139	3.3560	3.4330	3.3729	3.3569	2.3009
C8	2.3077	2.2954	1.4856	1.3665	2.3233	2.3819	1.4733		3.3729	3.3569	2.3009	2.2139	3.3560	3.4330
H9	1.0883	2.3020	3.3829	4.4851	4.4131	3.2472	2.2139	3.3729		2.7233	4.4020	5.5123	5.4058	3.4365
H10	2.3005	1.0872	2.1982	4.7182	5.4631	4.8384	3.3560	3.3569	2.7233		2.6677	5.4058	6.5492	5.5067
H11	3.4103	2.1988	1.0859	3.2360	4.5543	4.6487	3.4330	2.3009	4.4020	2.6677		3.4365	5.5067	5.6559
H12	4.4851	4.4131	3.2472	1.0883	2.3020	3.3829	3.3729	2.2139	5.5123	5.4058	3.4365		2.7233	4.4020
H13	4.7182	5.4631	4.8384	2.3005	1.0872	2.1982	3.3569	3.3560	5.4058	6.5492	5.5067	2.7233		2.6677
H14	3.2360	4.5543	4.6487	3.4103	2.1988	1.0859	2.3009	3.4330	3.4365	5.5067	5.6559	4.4020	2.6677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.536	C1	C2	H10	123.867
C1	C7	C6	144.131	C1	C7	C8	108.650
C2	C1	C7	107.630	C2	C1	H9	123.923
C2	C3	C8	106.965	C2	C3	H11	126.785
C3	C2	H10	126.597	C3	C8	C4	144.131
C3	C8	C7	107.219	C4	C5	C6	109.536
C4	C5	H13	123.867	C4	C8	C7	108.650
C5	C4	C8	107.630	C5	C4	H12	123.923
C5	C6	C7	106.965	C5	C6	H14	126.785
C6	C5	H13	126.597	C6	C7	C8	107.219
C7	C1	H9	128.447	C7	C6	H14	126.250
C8	C3	H11	126.250	C8	C4	H12	128.447

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)