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	hartrees
Energy at 0K	-308.275255
Energy at 298.15K	-308.280941
HF Energy	-308.275255
Nuclear repulsion energy	314.135429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3256	3142	0.00
2	A_g	3232	3119	0.00
3	A_g	3217	3105	0.00
4	A_g	1668	1610	0.00
5	A_g	1570	1515	0.00
6	A_g	1389	1341	0.00
7	A_g	1319	1273	0.00
8	A_g	1182	1140	0.00
9	A_g	1089	1051	0.00
10	A_g	960	927	0.00
11	A_g	857	827	0.00
12	A_g	705	680	0.00
13	A_g	657	634	0.00
14	A_u	930	898	4.24
15	A_u	882	851	11.14
16	A_u	726	700	77.68
17	A_u	511	493	9.65
18	A_u	296	286	1.30
19	A_u	155	149	5.89
20	B_g	927	894	0.00
21	B_g	916	884	0.00
22	B_g	787	759	0.00
23	B_g	666	643	0.00
24	B_g	551	532	0.00
25	B_u	3255	3141	19.65
26	B_u	3233	3120	12.07
27	B_u	3218	3105	12.53
28	B_u	1671	1613	53.73
29	B_u	1559	1504	17.45
30	B_u	1329	1282	20.84
31	B_u	1252	1208	18.93
32	B_u	1117	1078	48.23
33	B_u	1054	1017	2.41
34	B_u	952	918	10.02
35	B_u	841	811	8.32
36	B_u	444	428	3.96

Atom	x (Å)	y (Å)
C1	1.346	1.092
C2	2.168	-0.163
C3	1.346	-1.242
C4	-1.346	-1.092
C5	-2.168	0.163
C6	-1.346	1.242
C7	0.041	0.732
C8	-0.041	-0.732
H9	1.771	2.098
H10	3.258	-0.176
H11	1.645	-2.289
H12	-1.771	-2.098
H13	-3.258	0.176
H14	-1.645	2.289

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5007	2.3339	3.4671	3.6343	2.6962	1.3544	2.2912	1.0918	2.2947	3.3948	4.4604	4.6949	3.2213
C2	1.5007		1.3554	3.6343	4.3474	3.7841	2.3076	2.2800	2.2961	1.0910	2.1892	4.3880	5.4366	4.5331
C3	2.3339	1.3554		2.6962	3.7841	3.6624	2.3659	1.4774	3.3665	2.1894	1.0895	3.2326	4.8177	4.6272
C4	3.4671	3.6343	2.6962		1.5007	2.3339	2.2912	1.3544	4.4604	4.6949	3.2213	1.0918	2.2947	3.3948
C5	3.6343	4.3474	3.7841	1.5007		1.3554	2.2800	2.3076	4.3880	5.4366	4.5331	2.2961	1.0910	2.1892
C6	2.6962	3.7841	3.6624	2.3339	1.3554		1.4774	2.3659	3.2326	4.8177	4.6272	3.3665	2.1894	1.0895
C7	1.3544	2.3076	2.3659	2.2912	2.2800	1.4774		1.4654	2.2049	3.3433	3.4203	3.3598	3.3456	2.2949
C8	2.2912	2.2800	1.4774	1.3544	2.3076	2.3659	1.4654		3.3598	3.3456	2.2949	2.2049	3.3433	3.4203
H9	1.0918	2.2961	3.3665	4.4604	4.3880	3.2326	2.2049	3.3598		2.7171	4.3892	5.4912	5.3843	3.4210
H10	2.2947	1.0910	2.1894	4.6949	5.4366	4.8177	3.3433	3.3456	2.7171		2.6592	5.3843	6.5264	5.4879
H11	3.3948	2.1892	1.0895	3.2213	4.5331	4.6272	3.4203	2.2949	4.3892	2.6592		3.4210	5.4879	5.6376
H12	4.4604	4.3880	3.2326	1.0918	2.2961	3.3665	3.3598	2.2049	5.4912	5.3843	3.4210		2.7171	4.3892
H13	4.6949	5.4366	4.8177	2.2947	1.0910	2.1894	3.3456	3.3433	5.3843	6.5264	5.4879	2.7171		2.6592
H14	3.2213	4.5331	4.6272	3.3948	2.1892	1.0895	2.2949	3.4203	3.4210	5.4879	5.6376	4.3892	2.6592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.503	C1	C2	H10	123.833
C1	C7	C6	144.357	C1	C7	C8	108.626
C2	C1	C7	107.740	C2	C1	H9	123.905
C2	C3	C8	107.115	C2	C3	H11	126.785
C3	C2	H10	126.665	C3	C8	C4	144.357
C3	C8	C7	107.017	C4	C5	C6	109.503
C4	C5	H13	123.833	C4	C8	C7	108.626
C5	C4	C8	107.740	C5	C4	H12	123.905
C5	C6	C7	107.115	C5	C6	H14	126.785
C6	C5	H13	126.665	C6	C7	C8	107.017
C7	C1	H9	128.355	C7	C6	H14	126.100
C8	C3	H11	126.100	C8	C4	H12	128.355

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: B3PW91/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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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	-0.075
2	C	0.009
3	C	-0.035
4	C	-0.075
5	C	0.009
6	C	-0.035
7	C	0.098
8	C	0.098
9	H	0.003
10	H	0.003
11	H	-0.002
12	H	0.003
13	H	0.003
14	H	-0.002

	x	y	z
x	18.050	1.070	0.000
y	1.070	12.446	0.000
z	0.000	0.000	4.610

<r²>	218.379
(<r²>)^1/2	14.778

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)