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	hartrees
Energy at 0K	-307.386001
Energy at 298.15K	-307.391517
HF Energy	-306.343802
Nuclear repulsion energy	314.060211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3299	3097	0.00
2	A_g	3278	3076	0.00
3	A_g	3267	3066	0.00
4	A_g	1745	1638	0.00
5	A_g	1648	1547	0.00
6	A_g	1426	1338	0.00
7	A_g	1375	1291	0.00
8	A_g	1229	1154	0.00
9	A_g	1147	1076	0.00
10	A_g	990	929	0.00
11	A_g	874	821	0.00
12	A_g	738	693	0.00
13	A_g	670	629	0.00
14	A_u	866	813	7.41
15	A_u	813	763	31.40
16	A_u	707	663	88.76
17	A_u	472	443	1.49
18	A_u	295	276	2.68
19	A_u	135	126	4.41
20	B_g	884	830	0.00
21	B_g	840	788	0.00
22	B_g	741	696	0.00
23	B_g	633	594	0.00
24	B_g	518	487	0.00
25	B_u	3300	3097	22.67
26	B_u	3278	3077	17.66
27	B_u	3268	3067	10.41
28	B_u	1724	1618	8.77
29	B_u	1613	1514	9.62
30	B_u	1386	1301	15.96
31	B_u	1306	1226	13.41
32	B_u	1164	1092	21.49
33	B_u	1079	1013	9.15
34	B_u	975	915	0.46
35	B_u	864	811	5.57
36	B_u	457	429	3.19

Atom	x (Å)	y (Å)
C1	1.345	1.093
C2	2.162	-0.172
C3	1.345	-1.250
C4	-1.345	-1.093
C5	-2.162	0.172
C6	-1.345	1.250
C7	0.043	0.735
C8	-0.043	-0.735
H9	1.773	2.091
H10	3.247	-0.185
H11	1.641	-2.293
H12	-1.773	-2.091
H13	-3.247	0.185
H14	-1.641	2.293

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5060	2.3432	3.4659	3.6261	2.6942	1.3497	2.2954	1.0856	2.2917	3.3985	4.4558	4.6809	3.2175
C2	1.5060		1.3533	3.6261	4.3384	3.7845	2.3048	2.2766	2.2958	1.0849	2.1841	4.3780	5.4213	4.5317
C3	2.3432	1.3533		2.6942	3.7845	3.6723	2.3738	1.4807	3.3682	2.1804	1.0836	3.2288	4.8110	4.6330
C4	3.4659	3.6261	2.6942		1.5060	2.3432	2.2954	1.3497	4.4558	4.6809	3.2175	1.0856	2.2917	3.3985
C5	3.6261	4.3384	3.7845	1.5060		1.3533	2.2766	2.3048	4.3780	5.4213	4.5317	2.2958	1.0849	2.1841
C6	2.6942	3.7845	3.6723	2.3432	1.3533		1.4807	2.3738	3.2288	4.8110	4.6330	3.3682	2.1804	1.0836
C7	1.3497	2.3048	2.3738	2.2954	2.2766	1.4807		1.4726	2.1973	3.3332	3.4232	3.3590	3.3363	2.2940
C8	2.2954	2.2766	1.4807	1.3497	2.3048	2.3738	1.4726		3.3590	3.3363	2.2940	2.1973	3.3332	3.4232
H9	1.0856	2.2958	3.3682	4.4558	4.3780	3.2288	2.1973	3.3590		2.7114	4.3853	5.4822	5.3695	3.4194
H10	2.2917	1.0849	2.1804	4.6809	5.4213	4.8110	3.3332	3.3363	2.7114		2.6502	5.3695	6.5049	5.4799
H11	3.3985	2.1841	1.0836	3.2175	4.5317	4.6330	3.4232	2.2940	4.3853	2.6502		3.4194	5.4799	5.6384
H12	4.4558	4.3780	3.2288	1.0856	2.2958	3.3682	3.3590	2.1973	5.4822	5.3695	3.4194		2.7114	4.3853
H13	4.6809	5.4213	4.8110	2.2917	1.0849	2.1804	3.3363	3.3332	5.3695	6.5049	5.4799	2.7114		2.6502
H14	3.2175	4.5317	4.6330	3.3985	2.1841	1.0836	2.2940	3.4232	3.4194	5.4799	5.6384	4.3853	2.6502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.954	C1	C2	H10	123.568
C1	C7	C6	144.262	C1	C7	C8	108.760
C2	C1	C7	107.502	C2	C1	H9	123.904
C2	C3	C8	106.806	C2	C3	H11	126.986
C3	C2	H10	126.478	C3	C8	C4	144.262
C3	C8	C7	106.978	C4	C5	C6	109.954
C4	C5	H13	123.568	C4	C8	C7	108.760
C5	C4	C8	107.502	C5	C4	H12	123.904
C5	C6	C7	106.806	C5	C6	H14	126.986
C6	C5	H13	126.478	C6	C7	C8	106.978
C7	C1	H9	128.594	C7	C6	H14	126.208
C8	C3	H11	126.208	C8	C4	H12	128.594

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)