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	hartrees
Energy at 0K	-307.451091
Energy at 298.15K	-307.456725
HF Energy	-306.367259
Nuclear repulsion energy	311.713487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3269	3097	0.00
2	A_g	3246	3075	0.00
3	A_g	3234	3064	0.00
4	A_g	1714	1624	0.00
5	A_g	1610	1526	0.00
6	A_g	1391	1318	0.00
7	A_g	1347	1276	0.00
8	A_g	1194	1131	0.00
9	A_g	1103	1045	0.00
10	A_g	966	915	0.00
11	A_g	854	809	0.00
12	A_g	719	681	0.00
13	A_g	658	623	0.00
14	A_u	900	853	0.00
15	A_u	862	817	24.48
16	A_u	727	689	76.27
17	A_u	491	465	5.10
18	A_u	293	278	2.20
19	A_u	158	150	5.91
20	B_g	911	863	0.00
21	B_g	878	832	0.00
22	B_g	765	725	0.00
23	B_g	650	616	0.00
24	B_g	524	497	0.00
25	B_u	3269	3097	21.75
26	B_u	3246	3075	19.26
27	B_u	3235	3065	9.82
28	B_u	1696	1607	9.76
29	B_u	1582	1499	12.34
30	B_u	1349	1278	14.75
31	B_u	1266	1199	13.32
32	B_u	1125	1066	22.71
33	B_u	1055	1000	6.09
34	B_u	950	900	1.01
35	B_u	844	800	5.53
36	B_u	446	422	3.21

Atom	x (Å)	y (Å)
C1	1.356	1.104
C2	2.181	-0.169
C3	1.356	-1.257
C4	-1.356	-1.104
C5	-2.181	0.169
C6	-1.356	1.257
C7	0.043	0.740
C8	-0.043	-0.740
H9	1.783	2.112
H10	3.276	-0.184
H11	1.656	-2.308
H12	-1.783	-2.112
H13	-3.276	0.184
H14	-1.656	2.308

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5170	2.3603	3.4964	3.6586	2.7156	1.3617	2.3148	1.0953	2.3121	3.4247	4.4938	4.7223	3.2431
C2	1.5170		1.3657	3.6586	4.3758	3.8134	2.3233	2.2970	2.3157	1.0949	2.2026	4.4151	5.4689	4.5668
C3	2.3603	1.3657		2.7156	3.8134	3.6968	2.3895	1.4912	3.3959	2.1999	1.0932	3.2531	4.8505	4.6660
C4	3.4964	3.6586	2.7156		1.5170	2.3603	2.3148	1.3617	4.4938	4.7223	3.2431	1.0953	2.3121	3.4247
C5	3.6586	4.3758	3.8134	1.5170		1.3657	2.2970	2.3233	4.4151	5.4689	4.5668	2.3157	1.0949	2.2026
C6	2.7156	3.8134	3.6968	2.3603	1.3657		1.4912	2.3895	3.2531	4.8505	4.6660	3.3959	2.1999	1.0932
C7	1.3617	2.3233	2.3895	2.3148	2.2970	1.4912		1.4833	2.2154	3.3623	3.4483	3.3872	3.3659	2.3115
C8	2.3148	2.2970	1.4912	1.3617	2.3233	2.3895	1.4833		3.3872	3.3659	2.3115	2.2154	3.3623	3.4483
H9	1.0953	2.3157	3.3959	4.4938	4.4151	3.2531	2.2154	3.3872		2.7389	4.4219	5.5284	5.4142	3.4441
H10	2.3121	1.0949	2.1999	4.7223	5.4689	4.8505	3.3623	3.3659	2.7389		2.6716	5.4142	6.5626	5.5254
H11	3.4247	2.2026	1.0932	3.2431	4.5668	4.6660	3.4483	2.3115	4.4219	2.6716		3.4441	5.5254	5.6804
H12	4.4938	4.4151	3.2531	1.0953	2.3157	3.3959	3.3872	2.2154	5.5284	5.4142	3.4441		2.7389	4.4219
H13	4.7223	5.4689	4.8505	2.3121	1.0949	2.1999	3.3659	3.3623	5.4142	6.5626	5.5254	2.7389		2.6716
H14	3.2431	4.5668	4.6660	3.4247	2.2026	1.0932	2.3115	3.4483	3.4441	5.5254	5.6804	4.4219	2.6716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.820	C1	C2	H10	123.757
C1	C7	C6	144.271	C1	C7	C8	108.831
C2	C1	C7	107.499	C2	C1	H9	124.065
C2	C3	C8	106.953	C2	C3	H11	126.868
C3	C2	H10	126.423	C3	C8	C4	144.271
C3	C8	C7	106.899	C4	C5	C6	109.820
C4	C5	H13	123.757	C4	C8	C7	108.831
C5	C4	C8	107.499	C5	C4	H12	124.065
C5	C6	C7	106.953	C5	C6	H14	126.868
C6	C5	H13	126.423	C6	C7	C8	106.899
C7	C1	H9	128.437	C7	C6	H14	126.179
C8	C3	H11	126.179	C8	C4	H12	128.437

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: CCSD/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: CCSD/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)