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	hartrees
Energy at 0K	-305.216784
Energy at 298.15K	-305.222628
HF Energy	-304.623602
Nuclear repulsion energy	313.009097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3348	3119	0.00
2	A_g	3325	3097	0.00
3	A_g	3314	3087	0.00
4	A_g	1745	1626	0.00
5	A_g	1651	1538	0.00
6	A_g	1424	1327	0.00
7	A_g	1371	1277	0.00
8	A_g	1227	1143	0.00
9	A_g	1194	1112	0.00
10	A_g	932	869	0.00
11	A_g	865	806	0.00
12	A_g	778	725	0.00
13	A_g	672	626	0.00
14	A_u	969	903	1.00
15	A_u	910	848	40.13
16	A_u	764	712	118.74
17	A_u	527	491	6.95
18	A_u	304	283	3.23
19	A_u	147	137	9.76
20	B_g	979	912	0.00
21	B_g	921	858	0.00
22	B_g	794	740	0.00
23	B_g	674	628	0.00
24	B_g	563	524	0.00
25	B_u	3347	3118	23.69
26	B_u	3325	3098	11.60
27	B_u	3315	3088	5.79
28	B_u	1737	1619	11.25
29	B_u	1620	1509	10.56
30	B_u	1418	1321	14.77
31	B_u	1340	1248	13.39
32	B_u	1199	1117	19.67
33	B_u	1068	995	23.04
34	B_u	932	868	3.29
35	B_u	910	847	5.32
36	B_u	459	428	3.90

Atom	x (Å)	y (Å)
C1	1.349	1.094
C2	2.171	-0.189
C3	1.349	-1.260
C4	-1.349	-1.094
C5	-2.171	0.189
C6	-1.349	1.260
C7	0.051	0.741
C8	-0.051	-0.741
H9	1.778	2.083
H10	3.248	-0.206
H11	1.638	-2.296
H12	-1.778	-2.083
H13	-3.248	0.206
H14	-1.638	2.296

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5239	2.3544	3.4739	3.6343	2.7026	1.3449	2.3086	1.0779	2.3014	3.4032	4.4579	4.6818	3.2195
C2	1.5239		1.3503	3.6343	4.3581	3.8061	2.3149	2.2896	2.3059	1.0771	2.1741	4.3795	5.4331	4.5479
C3	2.3544	1.3503		2.7026	3.8061	3.6914	2.3853	1.4928	3.3707	2.1721	1.0761	3.2330	4.8246	4.6442
C4	3.4739	3.6343	2.7026		1.5239	2.3544	2.3086	1.3449	4.4579	4.6818	3.2195	1.0779	2.3014	3.4032
C5	3.6343	4.3581	3.8061	1.5239		1.3503	2.2896	2.3149	4.3795	5.4331	4.5479	2.3059	1.0771	2.1741
C6	2.7026	3.8061	3.6914	2.3544	1.3503		1.4928	2.3853	3.2330	4.8246	4.6442	3.3707	2.1721	1.0761
C7	1.3449	2.3149	2.3853	2.3086	2.2896	1.4928		1.4863	2.1867	3.3341	3.4273	3.3650	3.3421	2.2958
C8	2.3086	2.2896	1.4928	1.3449	2.3149	2.3853	1.4863		3.3650	3.3421	2.2958	2.1867	3.3341	3.4273
H9	1.0779	2.3059	3.3707	4.4579	4.3795	3.2330	2.1867	3.3650		2.7205	4.3820	5.4773	5.3648	3.4221
H10	2.3014	1.0771	2.1721	4.6818	5.4331	4.8246	3.3341	3.3421	2.7205		2.6389	5.3648	6.5087	5.4892
H11	3.4032	2.1741	1.0761	3.2195	4.5479	4.6442	3.4273	2.2958	4.3820	2.6389		3.4221	5.4892	5.6414
H12	4.4579	4.3795	3.2330	1.0779	2.3059	3.3707	3.3650	2.1867	5.4773	5.3648	3.4221		2.7205	4.3820
H13	4.6818	5.4331	4.8246	2.3014	1.0771	2.1721	3.3421	3.3341	5.3648	6.5087	5.4892	2.7205		2.6389
H14	3.2195	4.5479	4.6442	3.4032	2.1741	1.0761	2.2958	3.4273	3.4221	5.4892	5.6414	4.3820	2.6389

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.849	C1	C2	H10	123.544
C1	C7	C6	144.452	C1	C7	C8	109.158
C2	C1	C7	107.427	C2	C1	H9	123.911
C2	C3	C8	107.176	C2	C3	H11	126.909
C3	C2	H10	126.607	C3	C8	C4	144.452
C3	C8	C7	106.390	C4	C5	C6	109.849
C4	C5	H13	123.544	C4	C8	C7	109.158
C5	C4	C8	107.427	C5	C4	H12	123.911
C5	C6	C7	107.176	C5	C6	H14	126.909
C6	C5	H13	126.607	C6	C7	C8	106.390
C7	C1	H9	128.662	C7	C6	H14	125.916
C8	C3	H11	125.916	C8	C4	H12	128.662

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: CID/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: CID/3-21G

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)