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	hartrees
Energy at 0K	-305.220067
Energy at 298.15K	-305.225898
HF Energy	-304.623515
Nuclear repulsion energy	312.928938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3346	3126	0.00
2	A_g	3322	3104	0.00
3	A_g	3311	3094	0.00
4	A_g	1741	1626	0.00
5	A_g	1647	1539	0.00
6	A_g	1423	1330	0.00
7	A_g	1369	1279	0.00
8	A_g	1226	1145	0.00
9	A_g	1193	1115	0.00
10	A_g	930	869	0.00
11	A_g	863	806	0.00
12	A_g	777	726	0.00
13	A_g	672	627	0.00
14	A_u	970	907	0.84
15	A_u	913	853	39.36
16	A_u	766	716	118.61
17	A_u	528	493	7.36
18	A_u	304	284	3.17
19	A_u	150	140	9.86
20	B_g	981	916	0.00
21	B_g	924	864	0.00
22	B_g	797	745	0.00
23	B_g	676	632	0.00
24	B_g	563	526	0.00
25	B_u	3345	3125	24.11
26	B_u	3322	3105	11.65
27	B_u	3312	3095	5.92
28	B_u	1734	1620	12.37
29	B_u	1617	1511	10.76
30	B_u	1417	1324	14.73
31	B_u	1339	1251	13.51
32	B_u	1198	1119	20.17
33	B_u	1067	997	23.83
34	B_u	931	870	3.47
35	B_u	908	849	5.39
36	B_u	458	428	3.92

Atom	x (Å)	y (Å)
C1	1.349	1.095
C2	2.172	-0.188
C3	1.349	-1.260
C4	-1.349	-1.095
C5	-2.172	0.188
C6	-1.349	1.260
C7	0.051	0.741
C8	-0.051	-0.741
H9	1.778	2.084
H10	3.249	-0.205
H11	1.638	-2.296
H12	-1.778	-2.084
H13	-3.249	0.205
H14	-1.638	2.296

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5242	2.3549	3.4753	3.6359	2.7034	1.3455	2.3094	1.0780	2.3019	3.4037	4.4594	4.6834	3.2201
C2	1.5242		1.3509	3.6359	4.3598	3.8071	2.3156	2.2906	2.3063	1.0772	2.1746	4.3811	5.4349	4.5487
C3	2.3549	1.3509		2.7034	3.8071	3.6918	2.3855	1.4930	3.3714	2.1729	1.0762	3.2338	4.8257	4.6446
C4	3.4753	3.6359	2.7034		1.5242	2.3549	2.3094	1.3455	4.4594	4.6834	3.2201	1.0780	2.3019	3.4037
C5	3.6359	4.3598	3.8071	1.5242		1.3509	2.2906	2.3156	4.3811	5.4349	4.5487	2.3063	1.0772	2.1746
C6	2.7034	3.8071	3.6918	2.3549	1.3509		1.4930	2.3855	3.2338	4.8257	4.6446	3.3714	2.1729	1.0762
C7	1.3455	2.3156	2.3855	2.3094	2.2906	1.4930		1.4865	2.1874	3.3350	3.4276	3.3659	3.3432	2.2960
C8	2.3094	2.2906	1.4930	1.3455	2.3156	2.3855	1.4865		3.3659	3.3432	2.2960	2.1874	3.3350	3.4276
H9	1.0780	2.3063	3.3714	4.4594	4.3811	3.2338	2.1874	3.3659		2.7210	4.3828	5.4789	5.3665	3.4228
H10	2.3019	1.0772	2.1729	4.6834	5.4349	4.8257	3.3350	3.3432	2.7210		2.6397	5.3665	6.5106	5.4901
H11	3.4037	2.1746	1.0762	3.2201	4.5487	4.6446	3.4276	2.2960	4.3828	2.6397		3.4228	5.4901	5.6419
H12	4.4594	4.3811	3.2338	1.0780	2.3063	3.3714	3.3659	2.1874	5.4789	5.3665	3.4228		2.7210	4.3828
H13	4.6834	5.4349	4.8257	2.3019	1.0772	2.1729	3.3432	3.3350	5.3665	6.5106	5.4901	2.7210		2.6397
H14	3.2201	4.5487	4.6446	3.4037	2.1746	1.0762	2.2960	3.4276	3.4228	5.4901	5.6419	4.3828	2.6397

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.830	C1	C2	H10	123.550
C1	C7	C6	144.451	C1	C7	C8	109.168
C2	C1	C7	107.425	C2	C1	H9	123.911
C2	C3	C8	107.196	C2	C3	H11	126.900
C3	C2	H10	126.620	C3	C8	C4	144.451
C3	C8	C7	106.381	C4	C5	C6	109.830
C4	C5	H13	123.550	C4	C8	C7	109.168
C5	C4	C8	107.425	C5	C4	H12	123.911
C5	C6	C7	107.196	C5	C6	H14	126.900
C6	C5	H13	126.620	C6	C7	C8	106.381
C7	C1	H9	128.664	C7	C6	H14	125.904
C8	C3	H11	125.904	C8	C4	H12	128.664

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: CISD/3-21G*

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: CISD/3-21G*

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)