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	hartrees
Energy at 0K	-307.469468
Energy at 298.15K	-307.475128
HF Energy	-306.367698
Nuclear repulsion energy	311.975835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3275	3275	0.00
2	A_g	3252	3252	0.00
3	A_g	3240	3240	0.00
4	A_g	1718	1718	0.00
5	A_g	1613	1613	0.00
6	A_g	1394	1394	0.00
7	A_g	1349	1349	0.00
8	A_g	1196	1196	0.00
9	A_g	1104	1104	0.00
10	A_g	968	968	0.00
11	A_g	856	856	0.00
12	A_g	720	720	0.00
13	A_g	659	659	0.00
14	A_u	905	905	0.02
15	A_u	867	867	24.46
16	A_u	731	731	76.04
17	A_u	493	493	5.36
18	A_u	294	294	2.20
19	A_u	162	162	5.92
20	B_g	915	915	0.00
21	B_g	883	883	0.00
22	B_g	771	771	0.00
23	B_g	655	655	0.00
24	B_g	526	526	0.00
25	B_u	3275	3275	21.44
26	B_u	3252	3252	18.88
27	B_u	3241	3241	9.72
28	B_u	1699	1699	9.86
29	B_u	1585	1585	12.42
30	B_u	1350	1350	14.83
31	B_u	1268	1268	13.44
32	B_u	1127	1127	23.08
33	B_u	1057	1057	5.89
34	B_u	952	952	1.07
35	B_u	845	845	5.54
36	B_u	447	447	3.22

Atom	x (Å)	y (Å)
C1	1.354	1.103
C2	2.180	-0.168
C3	1.354	-1.255
C4	-1.354	-1.103
C5	-2.180	0.168
C6	-1.354	1.255
C7	0.043	0.740
C8	-0.043	-0.740
H9	1.781	2.111
H10	3.273	-0.183
H11	1.654	-2.306
H12	-1.781	-2.111
H13	-3.273	0.183
H14	-1.654	2.306

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5156	2.3583	3.4935	3.6555	2.7131	1.3606	2.3129	1.0944	2.3101	3.4217	4.4900	4.7184	3.2400
C2	1.5156		1.3647	3.6555	4.3721	3.8099	2.3213	2.2951	2.3137	1.0939	2.2009	4.4113	5.4642	4.5626
C3	2.3583	1.3647		2.7131	3.8099	3.6933	2.3873	1.4897	3.3930	2.1982	1.0922	3.2501	4.8462	4.6616
C4	3.4935	3.6555	2.7131		1.5156	2.3583	2.3129	1.3606	4.4900	4.7184	3.2400	1.0944	2.3101	3.4217
C5	3.6555	4.3721	3.8099	1.5156		1.3647	2.2951	2.3213	4.4113	5.4642	4.5626	2.3137	1.0939	2.2009
C6	2.7131	3.8099	3.6933	2.3583	1.3647		1.4897	2.3873	3.2501	4.8462	4.6616	3.3930	2.1982	1.0922
C7	1.3606	2.3213	2.3873	2.3129	2.2951	1.4897		1.4820	2.2136	3.3594	3.4451	3.3844	3.3630	2.3093
C8	2.3129	2.2951	1.4897	1.3606	2.3213	2.3873	1.4820		3.3844	3.3630	2.3093	2.2136	3.3594	3.4451
H9	1.0944	2.3137	3.3930	4.4900	4.4113	3.2501	2.2136	3.3844		2.7366	4.4182	5.5237	5.4096	3.4407
H10	2.3101	1.0939	2.1982	4.7184	5.4642	4.8462	3.3594	3.3630	2.7366		2.6696	5.4096	6.5570	5.5203
H11	3.4217	2.2009	1.0922	3.2400	4.5626	4.6616	3.4451	2.3093	4.4182	2.6696		3.4407	5.5203	5.6751
H12	4.4900	4.4113	3.2501	1.0944	2.3137	3.3930	3.3844	2.2136	5.5237	5.4096	3.4407		2.7366	4.4182
H13	4.7184	5.4642	4.8462	2.3101	1.0939	2.1982	3.3630	3.3594	5.4096	6.5570	5.5203	2.7366		2.6696
H14	3.2400	4.5626	4.6616	3.4217	2.2009	1.0922	2.3093	3.4451	3.4407	5.5203	5.6751	4.4182	2.6696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.813	C1	C2	H10	123.761
C1	C7	C6	144.269	C1	C7	C8	108.831
C2	C1	C7	107.499	C2	C1	H9	124.071
C2	C3	C8	106.957	C2	C3	H11	126.870
C3	C2	H10	126.426	C3	C8	C4	144.269
C3	C8	C7	106.900	C4	C5	C6	109.813
C4	C5	H13	123.761	C4	C8	C7	108.831
C5	C4	C8	107.499	C5	C4	H12	124.071
C5	C6	C7	106.957	C5	C6	H14	126.870
C6	C5	H13	126.426	C6	C7	C8	106.900
C7	C1	H9	128.431	C7	C6	H14	126.173
C8	C3	H11	126.173	C8	C4	H12	128.431

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: CCSD=FULL/cc-pVDZ

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: CCSD=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)