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	hartrees
Energy at 0K	-308.379066
Energy at 298.15K	-308.384755
HF Energy	-308.379066
Nuclear repulsion energy	314.219321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3251	3124	0.00
2	A_g	3229	3103	0.00
3	A_g	3216	3090	0.00
4	A_g	1667	1602	0.00
5	A_g	1572	1510	0.00
6	A_g	1393	1338	0.00
7	A_g	1327	1275	0.00
8	A_g	1200	1153	0.00
9	A_g	1116	1072	0.00
10	A_g	957	920	0.00
11	A_g	851	818	0.00
12	A_g	711	683	0.00
13	A_g	655	630	0.00
14	A_u	924	888	4.98
15	A_u	879	845	12.55
16	A_u	728	699	71.40
17	A_u	514	494	6.19
18	A_u	300	288	0.98
19	A_u	165	158	4.04
20	B_g	922	886	0.00
21	B_g	914	878	0.00
22	B_g	795	764	0.00
23	B_g	669	643	0.00
24	B_g	552	530	0.00
25	B_u	3251	3124	30.18
26	B_u	3230	3104	17.45
27	B_u	3217	3090	16.26
28	B_u	1664	1599	46.12
29	B_u	1555	1495	12.87
30	B_u	1352	1299	15.99
31	B_u	1277	1227	16.98
32	B_u	1131	1086	38.52
33	B_u	1057	1016	11.43
34	B_u	950	913	5.21
35	B_u	848	815	9.33
36	B_u	447	430	3.34

Atom	x (Å)	y (Å)
C1	1.346	1.090
C2	2.167	-0.169
C3	1.346	-1.245
C4	-1.346	-1.090
C5	-2.167	0.169
C6	-1.346	1.245
C7	0.042	0.733
C8	-0.042	-0.733
H9	1.771	2.088
H10	3.251	-0.181
H11	1.641	-2.286
H12	-1.771	-2.088
H13	-3.251	0.181
H14	-1.641	2.286

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5034	2.3349	3.4641	3.6321	2.6964	1.3521	2.2910	1.0849	2.2906	3.3894	4.4516	4.6863	3.2175
C2	1.5034		1.3535	3.6321	4.3480	3.7872	2.3088	2.2801	2.2920	1.0840	2.1819	4.3810	5.4301	4.5313
C3	2.3349	1.3535		2.6964	3.7872	3.6667	2.3687	1.4794	3.3601	2.1821	1.0826	3.2289	4.8135	4.6250
C4	3.4641	3.6321	2.6964		1.5034	2.3349	2.2910	1.3521	4.4516	4.6863	3.2175	1.0849	2.2906	3.3894
C5	3.6321	4.3480	3.7872	1.5034		1.3535	2.2801	2.3088	4.3810	5.4301	4.5313	2.2920	1.0840	2.1819
C6	2.6964	3.7872	3.6667	2.3349	1.3535		1.4794	2.3687	3.2289	4.8135	4.6250	3.3601	2.1821	1.0826
C7	1.3521	2.3088	2.3687	2.2910	2.2801	1.4794		1.4677	2.1970	3.3370	3.4163	3.3532	3.3392	2.2905
C8	2.2910	2.2801	1.4794	1.3521	2.3088	2.3687	1.4677		3.3532	3.3392	2.2905	2.1970	3.3370	3.4163
H9	1.0849	2.2920	3.3601	4.4516	4.3810	3.2289	2.1970	3.3532		2.7099	4.3767	5.4761	5.3721	3.4174
H10	2.2906	1.0840	2.1821	4.6863	5.4301	4.8135	3.3370	3.3392	2.7099		2.6505	5.3721	6.5129	5.4794
H11	3.3894	2.1819	1.0826	3.2175	4.5313	4.6250	3.4163	2.2905	4.3767	2.6505		3.4174	5.4794	5.6286
H12	4.4516	4.3810	3.2289	1.0849	2.2920	3.3601	3.3532	2.1970	5.4761	5.3721	3.4174		2.7099	4.3767
H13	4.6863	5.4301	4.8135	2.2906	1.0840	2.1821	3.3392	3.3370	5.3721	6.5129	5.4794	2.7099		2.6505
H14	3.2175	4.5313	4.6250	3.3894	2.1819	1.0826	2.2905	3.4163	3.4174	5.4794	5.6286	4.3767	2.6505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.515	C1	C2	H10	123.769
C1	C7	C6	144.417	C1	C7	C8	108.609
C2	C1	C7	107.789	C2	C1	H9	123.829
C2	C3	C8	107.112	C2	C3	H11	126.829
C3	C2	H10	126.716	C3	C8	C4	144.417
C3	C8	C7	106.974	C4	C5	C6	109.515
C4	C5	H13	123.769	C4	C8	C7	108.609
C5	C4	C8	107.789	C5	C4	H12	123.829
C5	C6	C7	107.112	C5	C6	H14	126.829
C6	C5	H13	126.716	C6	C7	C8	106.974
C7	C1	H9	128.382	C7	C6	H14	126.060
C8	C3	H11	126.060	C8	C4	H12	128.382

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: B3LYP/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	-0.139
2	C	-0.127
3	C	-0.074
4	C	-0.139
5	C	-0.127
6	C	-0.074
7	C	0.066
8	C	0.066
9	H	0.095
10	H	0.088
11	H	0.091
12	H	0.095
13	H	0.088
14	H	0.091

	x	y	z
x	17.394	1.098	0.000
y	1.098	11.947	0.000
z	0.000	0.000	4.075

<r²>	218.129
(<r²>)^1/2	14.769

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)