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	hartrees
Energy at 0K	-308.352524
Energy at 298.15K	-308.358240
HF Energy	-308.352524
Nuclear repulsion energy	315.694942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3241	3116	0.00
2	A_g	3219	3095	0.00
3	A_g	3205	3082	0.00
4	A_g	1658	1595	0.00
5	A_g	1560	1500	0.00
6	A_g	1389	1336	0.00
7	A_g	1323	1272	0.00
8	A_g	1193	1147	0.00
9	A_g	1107	1065	0.00
10	A_g	958	921	0.00
11	A_g	857	824	0.00
12	A_g	711	684	0.00
13	A_g	657	632	0.00
14	A_u	935	899	4.99
15	A_u	888	854	16.27
16	A_u	726	698	95.92
17	A_u	513	493	10.33
18	A_u	296	284	1.68
19	A_u	152	146	6.41
20	B_g	935	899	0.00
21	B_g	918	883	0.00
22	B_g	789	758	0.00
23	B_g	667	641	0.00
24	B_g	553	532	0.00
25	B_u	3241	3116	20.13
26	B_u	3220	3096	12.97
27	B_u	3205	3082	12.50
28	B_u	1658	1595	53.14
29	B_u	1550	1490	16.80
30	B_u	1342	1291	19.46
31	B_u	1267	1219	16.60
32	B_u	1125	1081	45.84
33	B_u	1059	1019	7.37
34	B_u	951	915	7.99
35	B_u	849	816	8.84
36	B_u	445	428	3.77

Atom	x (Å)	y (Å)
C1	1.339	1.084
C2	2.156	-0.169
C3	1.339	-1.238
C4	-1.339	-1.084
C5	-2.156	0.169
C6	-1.339	1.238
C7	0.042	0.728
C8	-0.042	-0.728
H9	1.762	2.080
H10	3.237	-0.183
H11	1.634	-2.277
H12	-1.762	-2.080
H13	-3.237	0.183
H14	-1.634	2.277

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4956	2.3221	3.4453	3.6125	2.6821	1.3449	2.2782	1.0819	2.2818	3.3735	4.4298	4.6635	3.2027
C2	1.4956		1.3458	3.6125	4.3248	3.7671	2.2963	2.2677	2.2828	1.0810	2.1717	4.3588	5.4040	4.5099
C3	2.3221	1.3458		2.6821	3.7671	3.6470	2.3554	1.4718	3.3448	2.1717	1.0796	3.2126	4.7910	4.6030
C4	3.4453	3.6125	2.6821		1.4956	2.3221	2.2782	1.3449	4.4298	4.6635	3.2027	1.0819	2.2818	3.3735
C5	3.6125	4.3248	3.7671	1.4956		1.3458	2.2677	2.2963	4.3588	5.4040	4.5099	2.2828	1.0810	2.1717
C6	2.6821	3.7671	3.6470	2.3221	1.3458		1.4718	2.3554	3.2126	4.7910	4.6030	3.3448	2.1717	1.0796
C7	1.3449	2.2963	2.3554	2.2782	2.2677	1.4718		1.4587	2.1874	3.3222	3.4003	3.3372	3.3237	2.2814
C8	2.2782	2.2677	1.4718	1.3449	2.2963	2.3554	1.4587		3.3372	3.3237	2.2814	2.1874	3.3222	3.4003
H9	1.0819	2.2828	3.3448	4.4298	4.3588	3.2126	2.1874	3.3372		2.7009	4.3583	5.4513	5.3463	3.4009
H10	2.2818	1.0810	2.1717	4.6635	5.4040	4.7910	3.3222	3.3237	2.7009		2.6372	5.3463	6.4838	5.4560
H11	3.3735	2.1717	1.0796	3.2027	4.5099	4.6030	3.4003	2.2814	4.3583	2.6372		3.4009	5.4560	5.6041
H12	4.4298	4.3588	3.2126	1.0819	2.2828	3.3448	3.3372	2.1874	5.4513	5.3463	3.4009		2.7009	4.3583
H13	4.6635	5.4040	4.7910	2.2818	1.0810	2.1717	3.3237	3.3222	5.3463	6.4838	5.4560	2.7009		2.6372
H14	3.2027	4.5099	4.6030	3.3735	2.1717	1.0796	2.2814	3.4003	3.4009	5.4560	5.6041	4.3583	2.6372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.509	C1	C2	H10	123.850
C1	C7	C6	144.384	C1	C7	C8	108.632
C2	C1	C7	107.768	C2	C1	H9	123.884
C2	C3	C8	107.107	C2	C3	H11	126.775
C3	C2	H10	126.641	C3	C8	C4	144.384
C3	C8	C7	106.984	C4	C5	C6	109.509
C4	C5	H13	123.850	C4	C8	C7	108.632
C5	C4	C8	107.768	C5	C4	H12	123.884
C5	C6	C7	107.107	C5	C6	H14	126.775
C6	C5	H13	126.641	C6	C7	C8	106.984
C7	C1	H9	128.348	C7	C6	H14	126.118
C8	C3	H11	126.118	C8	C4	H12	128.348

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: B3PW91/cc-pVTZ

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	-0.134
2	C	-0.117
3	C	-0.178
4	C	-0.134
5	C	-0.117
6	C	-0.178
7	C	0.094
8	C	0.094
9	H	0.108
10	H	0.116
11	H	0.111
12	H	0.108
13	H	0.116
14	H	0.111

	x	y	z
x	18.540	0.981	0.000
y	0.981	12.853	0.000
z	0.000	0.000	6.282

<r²>	216.611
(<r²>)^1/2	14.718

All results from a given calculation for C8H6 (Pentalene)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)