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	hartrees
Energy at 0K	-307.556868
Energy at 298.15K
HF Energy	-306.433072
Nuclear repulsion energy	314.200032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3277	3130	0.00
2	A_g	3254	3108	0.00
3	A_g	3243	3098	0.00
4	A_g	1705	1628	0.00
5	A_g	1602	1530	0.00
6	A_g	1396	1334	0.00
7	A_g	1351	1291	0.00
8	A_g	1210	1156	0.00
9	A_g	1128	1077	0.00
10	A_g	965	922	0.00
11	A_g	857	819	0.00
12	A_g	728	696	0.00
13	A_g	660	630	0.00
14	A_u	775	741	10.99
15	A_u	641	612	127.09
16	A_u	571	545	2.78
17	A_u	268	256	1.52
18	A_u	194	186	5.89
19	A_u	461i	441i	0.98
20	B_g	819	782	0.00
21	B_g	711	679	0.00
22	B_g	618	591	0.00
23	B_g	377	360	0.00
24	B_g	194i	185i	0.00
25	B_u	3277	3130	22.80
26	B_u	3254	3109	20.74
27	B_u	3244	3099	10.01
28	B_u	1686	1611	13.12
29	B_u	1574	1503	16.14
30	B_u	1366	1305	13.38
31	B_u	1287	1229	12.95
32	B_u	1144	1093	21.26
33	B_u	1059	1012	12.10
34	B_u	953	911	0.28
35	B_u	857	819	6.18
36	B_u	450	430	3.25

Atom	x (Å)	y (Å)
C1	1.343	1.092
C2	2.161	-0.174
C3	1.343	-1.250
C4	-1.343	-1.092
C5	-2.161	0.174
C6	-1.343	1.250
C7	0.045	0.735
C8	-0.045	-0.735
H9	1.769	2.087
H10	3.242	-0.189
H11	1.637	-2.290
H12	-1.769	-2.087
H13	-3.242	0.189
H14	-1.637	2.290

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5076	2.3427	3.4630	3.6226	2.6916	1.3471	2.2949	1.0820	2.2907	3.3945	4.4493	4.6737	3.2122
C2	1.5076		1.3513	3.6226	4.3360	3.7830	2.3036	2.2757	2.2950	1.0813	2.1790	4.3709	5.4153	4.5274
C3	2.3427	1.3513		2.6916	3.7830	3.6706	2.3728	1.4806	3.3644	2.1750	1.0799	3.2232	4.8063	4.6277
C4	3.4630	3.6226	2.6916		1.5076	2.3427	2.2949	1.3471	4.4493	4.6737	3.2122	1.0820	2.2907	3.3945
C5	3.6226	4.3360	3.7830	1.5076		1.3513	2.2757	2.3036	4.3709	5.4153	4.5274	2.2950	1.0813	2.1790
C6	2.6916	3.7830	3.6706	2.3427	1.3513		1.4806	2.3728	3.2232	4.8063	4.6277	3.3644	2.1750	1.0799
C7	1.3471	2.3036	2.3728	2.2949	2.2757	1.4806		1.4732	2.1913	3.3286	3.4185	3.3549	3.3318	2.2901
C8	2.2949	2.2757	1.4806	1.3471	2.3036	2.3728	1.4732		3.3549	3.3318	2.2901	2.1913	3.3286	3.4185
H9	1.0820	2.2950	3.3644	4.4493	4.3709	3.2232	2.1913	3.3549		2.7113	4.3785	5.4720	5.3587	3.4126
H10	2.2907	1.0813	2.1750	4.6737	5.4153	4.8063	3.3286	3.3318	2.7113		2.6432	5.3587	6.4953	5.4730
H11	3.3945	2.1790	1.0799	3.2122	4.5274	4.6277	3.4185	2.2901	4.3785	2.6432		3.4126	5.4730	5.6294
H12	4.4493	4.3709	3.2232	1.0820	2.2950	3.3644	3.3549	2.1913	5.4720	5.3587	3.4126		2.7113	4.3785
H13	4.6737	5.4153	4.8063	2.2907	1.0813	2.1750	3.3318	3.3286	5.3587	6.4953	5.4730	2.7113		2.6432
H14	3.2122	4.5274	4.6277	3.3945	2.1790	1.0799	2.2901	3.4185	3.4126	5.4730	5.6294	4.3785	2.6432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.938	C1	C2	H10	123.628
C1	C7	C6	144.272	C1	C7	C8	108.838
C2	C1	C7	107.469	C2	C1	H9	123.991
C2	C3	C8	106.866	C2	C3	H11	126.987
C3	C2	H10	126.434	C3	C8	C4	144.272
C3	C8	C7	106.890	C4	C5	C6	109.938
C4	C5	H13	123.628	C4	C8	C7	108.838
C5	C4	C8	107.469	C5	C4	H12	123.991
C5	C6	C7	106.866	C5	C6	H14	126.987
C6	C5	H13	126.434	C6	C7	C8	106.890
C7	C1	H9	128.541	C7	C6	H14	126.147
C8	C3	H11	126.147	C8	C4	H12	128.541

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: QCISD/TZVP

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: QCISD/TZVP

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)