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	hartrees
Energy at 0K	-308.094294
Energy at 298.15K	-308.100007
HF Energy	-308.094294
Nuclear repulsion energy	315.466838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3256	3127	0.00
2	A_g	3234	3106	0.00
3	A_g	3221	3094	0.00
4	A_g	1675	1608	0.00
5	A_g	1576	1513	0.00
6	A_g	1396	1341	0.00
7	A_g	1329	1277	0.00
8	A_g	1196	1148	0.00
9	A_g	1106	1063	0.00
10	A_g	967	929	0.00
11	A_g	862	828	0.00
12	A_g	714	686	0.00
13	A_g	661	635	0.00
14	A_u	935	898	4.59
15	A_u	888	853	17.57
16	A_u	725	697	101.84
17	A_u	513	493	11.15
18	A_u	296	285	1.96
19	A_u	150	144	7.53
20	B_g	933	896	0.00
21	B_g	918	882	0.00
22	B_g	785	754	0.00
23	B_g	665	638	0.00
24	B_g	553	531	0.00
25	B_u	3256	3127	21.54
26	B_u	3235	3107	13.87
27	B_u	3222	3095	11.88
28	B_u	1675	1608	51.47
29	B_u	1563	1501	17.14
30	B_u	1342	1289	21.04
31	B_u	1267	1217	18.22
32	B_u	1128	1083	49.43
33	B_u	1064	1022	5.01
34	B_u	959	921	8.36
35	B_u	851	817	8.72
36	B_u	447	429	4.01

Atom	x (Å)	y (Å)
C1	1.340	1.085
C2	2.157	-0.167
C3	1.340	-1.239
C4	-1.340	-1.085
C5	-2.157	0.167
C6	-1.340	1.239
C7	0.041	0.729
C8	-0.041	-0.729
H9	1.763	2.083
H10	3.240	-0.181
H11	1.635	-2.279
H12	-1.763	-2.083
H13	-3.240	0.181
H14	-1.635	2.279

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4960	2.3240	3.4486	3.6156	2.6839	1.3466	2.2800	1.0835	2.2835	3.3770	4.4346	4.6683	3.2050
C2	1.4960		1.3475	3.6156	4.3276	3.7691	2.2979	2.2691	2.2847	1.0828	2.1749	4.3632	5.4086	4.5127
C3	2.3240	1.3475		2.6839	3.7691	3.6490	2.3570	1.4722	3.3483	2.1748	1.0812	3.2155	4.7946	4.6064
C4	3.4486	3.6156	2.6839		1.4960	2.3240	2.2800	1.3466	4.4346	4.6683	3.2050	1.0835	2.2835	3.3770
C5	3.6156	4.3276	3.7691	1.4960		1.3475	2.2691	2.2979	4.3632	5.4086	4.5127	2.2847	1.0828	2.1749
C6	2.6839	3.7691	3.6490	2.3240	1.3475		1.4722	2.3570	3.2155	4.7946	4.6064	3.3483	2.1748	1.0812
C7	1.3466	2.2979	2.3570	2.2800	2.2691	1.4722		1.4596	2.1904	3.3255	3.4034	3.3407	3.3267	2.2830
C8	2.2800	2.2691	1.4722	1.3466	2.2979	2.3570	1.4596		3.3407	3.3267	2.2830	2.1904	3.3255	3.4034
H9	1.0835	2.2847	3.3483	4.4346	4.3632	3.2155	2.1904	3.3407		2.7031	4.3635	5.4576	5.3523	3.4034
H10	2.2835	1.0828	2.1748	4.6683	5.4086	4.7946	3.3255	3.3267	2.7031		2.6415	5.3523	6.4901	5.4602
H11	3.3770	2.1749	1.0812	3.2050	4.5127	4.6064	3.4034	2.2830	4.3635	2.6415		3.4034	5.4602	5.6090
H12	4.4346	4.3632	3.2155	1.0835	2.2847	3.3483	3.3407	2.1904	5.4576	5.3523	3.4034		2.7031	4.3635
H13	4.6683	5.4086	4.7946	2.2835	1.0828	2.1748	3.3267	3.3255	5.3523	6.4901	5.4602	2.7031		2.6415
H14	3.2050	4.5127	4.6064	3.3770	2.1749	1.0812	2.2830	3.4034	3.4034	5.4602	5.6090	4.3635	2.6415

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.519	C1	C2	H10	123.831
C1	C7	C6	144.369	C1	C7	C8	108.612
C2	C1	C7	107.760	C2	C1	H9	123.890
C2	C3	C8	107.091	C2	C3	H11	126.805
C3	C2	H10	126.651	C3	C8	C4	144.369
C3	C8	C7	107.019	C4	C5	C6	109.519
C4	C5	H13	123.831	C4	C8	C7	108.612
C5	C4	C8	107.760	C5	C4	H12	123.890
C5	C6	C7	107.091	C5	C6	H14	126.805
C6	C5	H13	126.651	C6	C7	C8	107.019
C7	C1	H9	128.350	C7	C6	H14	126.105
C8	C3	H11	126.105	C8	C4	H12	128.350

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: HSEh1PBE/6-311G**

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	-0.059
2	C	-0.127
3	C	-0.078
4	C	-0.059
5	C	-0.127
6	C	-0.078
7	C	-0.052
8	C	-0.052
9	H	0.106
10	H	0.108
11	H	0.102
12	H	0.106
13	H	0.108
14	H	0.102

	x	y	z
x	17.926	1.128	0.000
y	1.128	12.363	0.000
z	0.000	0.000	5.260

<r²>	216.851
(<r²>)^1/2	14.726

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)