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	hartrees
Energy at 0K	-308.001374
Energy at 298.15K	-308.007079
HF Energy	-308.001374
Nuclear repulsion energy	315.078580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3283	3129	0.00
2	A_g	3261	3108	0.00
3	A_g	3247	3094	0.00
4	A_g	1692	1613	0.00
5	A_g	1597	1522	0.00
6	A_g	1414	1347	0.00
7	A_g	1345	1282	0.00
8	A_g	1211	1154	0.00
9	A_g	1120	1068	0.00
10	A_g	979	933	0.00
11	A_g	863	822	0.00
12	A_g	711	678	0.00
13	A_g	662	631	0.00
14	A_u	930	886	5.95
15	A_u	884	842	15.13
16	A_u	729	695	87.82
17	A_u	513	489	7.53
18	A_u	300	286	1.39
19	A_u	155	148	5.09
20	B_g	927	883	0.00
21	B_g	918	875	0.00
22	B_g	793	756	0.00
23	B_g	668	637	0.00
24	B_g	553	527	0.00
25	B_u	3283	3129	24.48
26	B_u	3261	3108	15.47
27	B_u	3247	3095	13.67
28	B_u	1693	1613	49.03
29	B_u	1582	1507	15.55
30	B_u	1360	1297	19.56
31	B_u	1285	1224	19.72
32	B_u	1141	1088	45.48
33	B_u	1071	1020	6.78
34	B_u	970	925	6.76
35	B_u	846	806	9.34
36	B_u	449	428	3.82

Atom	x (Å)	y (Å)
C1	1.342	1.087
C2	2.160	-0.166
C3	1.342	-1.240
C4	-1.342	-1.087
C5	-2.160	0.166
C6	-1.342	1.240
C7	0.041	0.730
C8	-0.041	-0.730
H9	1.767	2.087
H10	3.245	-0.177
H11	1.637	-2.283
H12	-1.767	-2.087
H13	-3.245	0.177
H14	-1.637	2.283

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4966	2.3274	3.4541	3.6212	2.6879	1.3493	2.2832	1.0859	2.2851	3.3829	4.4427	4.6764	3.2099
C2	1.4966		1.3506	3.6212	4.3330	3.7736	2.3009	2.2720	2.2863	1.0851	2.1805	4.3717	5.4162	4.5183
C3	2.3274	1.3506		2.6879	3.7736	3.6541	2.3608	1.4736	3.3537	2.1802	1.0836	3.2218	4.8009	4.6135
C4	3.4541	3.6212	2.6879		1.4966	2.3274	2.2832	1.3493	4.4427	4.6764	3.2099	1.0859	2.2851	3.3829
C5	3.6212	4.3330	3.7736	1.4966		1.3506	2.2720	2.3009	4.3717	5.4162	4.5183	2.2863	1.0851	2.1805
C6	2.6879	3.7736	3.6541	2.3274	1.3506		1.4736	2.3608	3.2218	4.8009	4.6135	3.3537	2.1802	1.0836
C7	1.3493	2.3009	2.3608	2.2832	2.2720	1.4736		1.4619	2.1956	3.3304	3.4094	3.3465	3.3320	2.2862
C8	2.2832	2.2720	1.4736	1.3493	2.3009	2.3608	1.4619		3.3465	3.3320	2.2862	2.1956	3.3304	3.4094
H9	1.0859	2.2863	3.3537	4.4427	4.3717	3.2218	2.1956	3.3465		2.7036	4.3711	5.4683	5.3635	3.4098
H10	2.2851	1.0851	2.1802	4.6764	5.4162	4.8009	3.3304	3.3320	2.7036		2.6493	5.3635	6.5001	5.4670
H11	3.3829	2.1805	1.0836	3.2099	4.5183	4.6135	3.4094	2.2862	4.3711	2.6493		3.4098	5.4670	5.6182
H12	4.4427	4.3717	3.2218	1.0859	2.2863	3.3537	3.3465	2.1956	5.4683	5.3635	3.4098		2.7036	4.3711
H13	4.6764	5.4162	4.8009	2.2851	1.0851	2.1802	3.3320	3.3304	5.3635	6.5001	5.4670	2.7036		2.6493
H14	3.2099	4.5183	4.6135	3.3829	2.1805	1.0836	2.2862	3.4094	3.4098	5.4670	5.6182	4.3711	2.6493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.552	C1	C2	H10	123.747
C1	C7	C6	144.375	C1	C7	C8	108.554
C2	C1	C7	107.785	C2	C1	H9	123.805
C2	C3	C8	107.038	C2	C3	H11	126.875
C3	C2	H10	126.701	C3	C8	C4	144.375
C3	C8	C7	107.071	C4	C5	C6	109.552
C4	C5	H13	123.747	C4	C8	C7	108.554
C5	C4	C8	107.785	C5	C4	H12	123.805
C5	C6	C7	107.038	C5	C6	H14	126.875
C6	C5	H13	126.701	C6	C7	C8	107.071
C7	C1	H9	128.410	C7	C6	H14	126.087
C8	C3	H11	126.087	C8	C4	H12	128.410

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	-0.209
2	C	-0.225
3	C	-0.139
4	C	-0.209
5	C	-0.225
6	C	-0.139
7	C	0.045
8	C	0.045
9	H	0.179
10	H	0.173
11	H	0.176
12	H	0.179
13	H	0.173
14	H	0.176

	x	y	z
x	17.176	1.108	0.000
y	1.108	11.774	0.000
z	0.000	0.000	4.047

<r²>	216.872
(<r²>)^1/2	14.727

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)