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	hartrees
Energy at 0K	-307.810711
Energy at 298.15K	-307.804091
HF Energy	-306.341696
Nuclear repulsion energy	315.801212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3414	3414	0.00
2	A_g	3391	3391	0.00
3	A_g	3378	3378	0.00
4	A_g	1849	1849	0.00
5	A_g	1755	1755	0.00
6	A_g	1498	1498	0.00
7	A_g	1452	1452	0.00
8	A_g	1291	1291	0.00
9	A_g	1202	1202	0.00
10	A_g	1017	1017	0.00
11	A_g	903	903	0.00
12	A_g	769	769	0.00
13	A_g	696	696	0.00
14	A_u	1046	1046	2.33
15	A_u	985	985	28.66
16	A_u	819	819	90.88
17	A_u	556	556	6.13
18	A_u	321	321	2.57
19	A_u	188	188	5.74
20	B_g	1045	1045	0.00
21	B_g	1004	1004	0.00
22	B_g	868	868	0.00
23	B_g	727	727	0.00
24	B_g	587	587	0.00
25	B_u	3414	3414	36.93
26	B_u	3391	3391	37.18
27	B_u	3379	3379	12.79
28	B_u	1841	1841	15.31
29	B_u	1720	1720	23.70
30	B_u	1462	1462	17.97
31	B_u	1374	1374	16.54
32	B_u	1212	1212	25.18
33	B_u	1120	1120	24.68
34	B_u	1007	1007	0.05
35	B_u	904	904	11.68
36	B_u	478	478	3.98

Atom	x (Å)	y (Å)
C1	1.336	1.075
C2	2.147	-0.193
C3	1.336	-1.254
C4	-1.336	-1.075
C5	-2.147	0.193
C6	-1.336	1.254
C7	0.049	0.732
C8	-0.049	-0.732
H9	1.765	2.063
H10	3.223	-0.213
H11	1.626	-2.289
H12	-1.765	-2.063
H13	-3.223	0.213
H14	-1.626	2.289

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5057	2.3292	3.4298	3.5929	2.6778	1.3323	2.2763	1.0769	2.2852	3.3766	4.4119	4.6399	3.2011
C2	1.5057		1.3353	3.5929	4.3115	3.7717	2.2931	2.2608	2.2885	1.0763	2.1592	4.3359	5.3856	4.5165
C3	2.3292	1.3353		2.6778	3.7717	3.6644	2.3662	1.4799	3.3446	2.1552	1.0748	3.2047	4.7894	4.6180
C4	3.4298	3.5929	2.6778		1.5057	2.3292	2.2763	1.3323	4.4119	4.6399	3.2011	1.0769	2.2852	3.3766
C5	3.5929	4.3115	3.7717	1.5057		1.3353	2.2608	2.2931	4.3359	5.3856	4.5165	2.2885	1.0763	2.1592
C6	2.6778	3.7717	3.6644	2.3292	1.3353		1.4799	2.3662	3.2047	4.7894	4.6180	3.3446	2.1552	1.0748
C7	1.3323	2.2931	2.3662	2.2763	2.2608	1.4799		1.4663	2.1722	3.3121	3.4075	3.3315	3.3127	2.2871
C8	2.2763	2.2608	1.4799	1.3323	2.2931	2.3662	1.4663		3.3315	3.3127	2.2871	2.1722	3.3121	3.4075
H9	1.0769	2.2885	3.3446	4.4119	4.3359	3.2047	2.1722	3.3315		2.7033	4.3541	5.4300	5.3201	3.3987
H10	2.2852	1.0763	2.1552	4.6399	5.3856	4.7894	3.3121	3.3127	2.7033		2.6188	5.3201	6.4605	5.4569
H11	3.3766	2.1592	1.0748	3.2011	4.5165	4.6180	3.4075	2.2871	4.3541	2.6188		3.3987	5.4569	5.6155
H12	4.4119	4.3359	3.2047	1.0769	2.2885	3.3446	3.3315	2.1722	5.4300	5.3201	3.3987		2.7033	4.3541
H13	4.6399	5.3856	4.7894	2.2852	1.0763	2.1552	3.3127	3.3121	5.3201	6.4605	5.4569	2.7033		2.6188
H14	3.2011	4.5165	4.6180	3.3766	2.1592	1.0748	2.2871	3.4075	3.3987	5.4569	5.6155	4.3541	2.6188

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.997	C1	C2	H10	123.657
C1	C7	C6	144.376	C1	C7	C8	108.760
C2	C1	C7	107.643	C2	C1	H9	123.929
C2	C3	C8	106.735	C2	C3	H11	126.918
C3	C2	H10	126.346	C3	C8	C4	144.376
C3	C8	C7	106.864	C4	C5	C6	109.997
C4	C5	H13	123.657	C4	C8	C7	108.760
C5	C4	C8	107.643	C5	C4	H12	123.929
C5	C6	C7	106.735	C5	C6	H14	126.918
C6	C5	H13	126.346	C6	C7	C8	106.864
C7	C1	H9	128.428	C7	C6	H14	126.347
C8	C3	H11	126.347	C8	C4	H12	128.428

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)