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	hartrees
Energy at 0K	-307.162220
Energy at 298.15K	-307.168129
HF Energy	-306.345677
Nuclear repulsion energy	316.129272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3380	3123	0.00
2	A_g	3358	3102	0.00
3	A_g	3347	3091	0.00
4	A_g	1809	1671	0.00
5	A_g	1714	1583	0.00
6	A_g	1476	1363	0.00
7	A_g	1425	1316	0.00
8	A_g	1271	1174	0.00
9	A_g	1183	1093	0.00
10	A_g	1017	939	0.00
11	A_g	895	827	0.00
12	A_g	755	698	0.00
13	A_g	689	637	0.00
14	A_u	964	890	0.06
15	A_u	923	852	33.32
16	A_u	777	717	95.89
17	A_u	519	480	4.27
18	A_u	310	287	2.57
19	A_u	162	150	5.36
20	B_g	976	902	0.00
21	B_g	943	871	0.00
22	B_g	816	754	0.00
23	B_g	688	635	0.00
24	B_g	559	516	0.00
25	B_u	3380	3122	25.48
26	B_u	3358	3102	21.50
27	B_u	3347	3092	10.37
28	B_u	1800	1662	17.43
29	B_u	1681	1553	17.65
30	B_u	1434	1325	17.60
31	B_u	1350	1247	17.58
32	B_u	1197	1106	29.09
33	B_u	1110	1026	17.55
34	B_u	1005	928	0.35
35	B_u	887	819	8.80
36	B_u	471	435	3.74

Atom	x (Å)	y (Å)
C1	1.335	1.080
C2	2.145	-0.180
C3	1.335	-1.245
C4	-1.335	-1.080
C5	-2.145	0.180
C6	-1.335	1.245
C7	0.045	0.730
C8	-0.045	-0.730
H9	1.761	2.070
H10	3.223	-0.195
H11	1.627	-2.281
H12	-1.761	-2.070
H13	-3.223	0.195
H14	-1.627	2.281

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4977	2.3252	3.4334	3.5945	2.6743	1.3360	2.2756	1.0784	2.2785	3.3737	4.4166	4.6426	3.1962
C2	1.4977		1.3392	3.5945	4.3058	3.7604	2.2886	2.2587	2.2821	1.0777	2.1646	4.3402	5.3814	4.5042
C3	2.3252	1.3392		2.6743	3.7604	3.6509	2.3588	1.4730	3.3429	2.1608	1.0763	3.2039	4.7798	4.6054
C4	3.4334	3.5945	2.6743		1.4977	2.3252	2.2756	1.3360	4.4166	4.6426	3.1962	1.0784	2.2785	3.3737
C5	3.5945	4.3058	3.7604	1.4977		1.3392	2.2587	2.2886	4.3402	5.3814	4.5042	2.2821	1.0777	2.1646
C6	2.6743	3.7604	3.6509	2.3252	1.3392		1.4730	2.3588	3.2039	4.7798	4.6054	3.3429	2.1608	1.0763
C7	1.3360	2.2886	2.3588	2.2756	2.2587	1.4730		1.4624	2.1775	3.3096	3.4013	3.3322	3.3116	2.2812
C8	2.2756	2.2587	1.4730	1.3360	2.2886	2.3588	1.4624		3.3322	3.3116	2.2812	2.1775	3.3096	3.4013
H9	1.0784	2.2821	3.3429	4.4166	4.3402	3.2039	2.1775	3.3322		2.6958	4.3534	5.4361	5.3253	3.3952
H10	2.2785	1.0777	2.1608	4.6426	5.3814	4.7798	3.3096	3.3116	2.6958		2.6264	5.3253	6.4577	5.4458
H11	3.3737	2.1646	1.0763	3.1962	4.5042	4.6054	3.4013	2.2812	4.3534	2.6264		3.3952	5.4458	5.6042
H12	4.4166	4.3402	3.2039	1.0784	2.2821	3.3429	3.3322	2.1775	5.4361	5.3253	3.3952		2.6958	4.3534
H13	4.6426	5.3814	4.7798	2.2785	1.0777	2.1608	3.3116	3.3096	5.3253	6.4577	5.4458	2.6958		2.6264
H14	3.1962	4.5042	4.6054	3.3737	2.1646	1.0763	2.2812	3.4013	3.3952	5.4458	5.6042	4.3534	2.6264

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.966	C1	C2	H10	123.606
C1	C7	C6	144.325	C1	C7	C8	108.732
C2	C1	C7	107.590	C2	C1	H9	123.908
C2	C3	C8	106.769	C2	C3	H11	126.964
C3	C2	H10	126.428	C3	C8	C4	144.325
C3	C8	C7	106.943	C4	C5	C6	109.966
C4	C5	H13	123.606	C4	C8	C7	108.732
C5	C4	C8	107.590	C5	C4	H12	123.908
C5	C6	C7	106.769	C5	C6	H14	126.964
C6	C5	H13	126.428	C6	C7	C8	106.943
C7	C1	H9	128.502	C7	C6	H14	126.268
C8	C3	H11	126.268	C8	C4	H12	128.502

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: CID/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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All results from a given calculation for C8H6 (Pentalene)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)