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	hartrees
Energy at 0K	-308.252643
Energy at 298.15K	-308.258292
HF Energy	-308.252643
Nuclear repulsion energy	314.699119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3266	3125	0.00
2	A_g	3244	3104	0.00
3	A_g	3230	3090	0.00
4	A_g	1675	1603	0.00
5	A_g	1580	1511	0.00
6	A_g	1405	1344	0.00
7	A_g	1335	1277	0.00
8	A_g	1206	1153	0.00
9	A_g	1118	1070	0.00
10	A_g	970	928	0.00
11	A_g	857	820	0.00
12	A_g	708	677	0.00
13	A_g	658	629	0.00
14	A_u	922	882	6.35
15	A_u	877	839	14.07
16	A_u	724	693	85.86
17	A_u	511	489	7.48
18	A_u	299	286	1.29
19	A_u	157	150	4.86
20	B_g	921	881	0.00
21	B_g	911	871	0.00
22	B_g	791	756	0.00
23	B_g	665	636	0.00
24	B_g	551	527	0.00
25	B_u	3266	3125	29.47
26	B_u	3245	3104	19.30
27	B_u	3231	3091	15.61
28	B_u	1676	1603	50.22
29	B_u	1566	1498	14.49
30	B_u	1355	1297	18.85
31	B_u	1281	1226	18.73
32	B_u	1137	1088	43.68
33	B_u	1064	1018	7.76
34	B_u	963	921	7.20
35	B_u	844	807	9.19
36	B_u	448	428	3.75

Atom	x (Å)	y (Å)
C1	1.344	1.089
C2	2.164	-0.166
C3	1.344	-1.241
C4	-1.344	-1.089
C5	-2.164	0.166
C6	-1.344	1.241
C7	0.041	0.731
C8	-0.041	-0.731
H9	1.769	2.088
H10	3.249	-0.177
H11	1.639	-2.284
H12	-1.769	-2.088
H13	-3.249	0.177
H14	-1.639	2.284

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4988	2.3302	3.4591	3.6270	2.6919	1.3513	2.2865	1.0861	2.2874	3.3858	4.4479	4.6825	3.2135
C2	1.4988		1.3525	3.6270	4.3402	3.7792	2.3045	2.2758	2.2884	1.0853	2.1823	4.3775	5.4236	4.5237
C3	2.3302	1.3525		2.6919	3.7792	3.6587	2.3636	1.4757	3.3567	2.1824	1.0838	3.2259	4.8068	4.6180
C4	3.4591	3.6270	2.6919		1.4988	2.3302	2.2865	1.3513	4.4479	4.6825	3.2135	1.0861	2.2874	3.3858
C5	3.6270	4.3402	3.7792	1.4988		1.3525	2.2758	2.3045	4.3775	5.4236	4.5237	2.2884	1.0853	2.1823
C6	2.6919	3.7792	3.6587	2.3302	1.3525		1.4757	2.3636	3.2259	4.8068	4.6180	3.3567	2.1824	1.0838
C7	1.3513	2.3045	2.3636	2.2865	2.2758	1.4757		1.4638	2.1976	3.3341	3.4123	3.3500	3.3361	2.2881
C8	2.2865	2.2758	1.4757	1.3513	2.3045	2.3636	1.4638		3.3500	3.3361	2.2881	2.1976	3.3341	3.4123
H9	1.0861	2.2884	3.3567	4.4479	4.3775	3.2259	2.1976	3.3500		2.7059	4.3743	5.4737	5.3697	3.4138
H10	2.2874	1.0853	2.1824	4.6825	5.4236	4.8068	3.3341	3.3361	2.7059		2.6517	5.3697	6.5077	5.4728
H11	3.3858	2.1823	1.0838	3.2135	4.5237	4.6180	3.4123	2.2881	4.3743	2.6517		3.4138	5.4728	5.6228
H12	4.4479	4.3775	3.2259	1.0861	2.2884	3.3567	3.3500	2.1976	5.4737	5.3697	3.4138		2.7059	4.3743
H13	4.6825	5.4236	4.8068	2.2874	1.0853	2.1824	3.3361	3.3341	5.3697	6.5077	5.4728	2.7059		2.6517
H14	3.2135	4.5237	4.6180	3.3858	2.1823	1.0838	2.2881	3.4123	3.4138	5.4728	5.6228	4.3743	2.6517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.512	C1	C2	H10	123.756
C1	C7	C6	144.392	C1	C7	C8	108.564
C2	C1	C7	107.799	C2	C1	H9	123.790
C2	C3	C8	107.081	C2	C3	H11	126.859
C3	C2	H10	126.732	C3	C8	C4	144.392
C3	C8	C7	107.044	C4	C5	C6	109.512
C4	C5	H13	123.756	C4	C8	C7	108.564
C5	C4	C8	107.799	C5	C4	H12	123.790
C5	C6	C7	107.081	C5	C6	H14	126.859
C6	C5	H13	126.732	C6	C7	C8	107.044
C7	C1	H9	128.411	C7	C6	H14	126.059
C8	C3	H11	126.059	C8	C4	H12	128.411

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: B3PW91/6-31G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.212
2	C	-0.216
3	C	-0.144
4	C	-0.212
5	C	-0.216
6	C	-0.144
7	C	0.064
8	C	0.064
9	H	0.173
10	H	0.166
11	H	0.169
12	H	0.173
13	H	0.166
14	H	0.169

	x	y	z
x	17.289	1.073	0.000
y	1.073	11.856	0.000
z	0.000	0.000	4.046

<r²>	217.306
(<r²>)^1/2	14.741

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)