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	hartrees
Energy at 0K	-306.201760
Energy at 298.15K	-306.206381
HF Energy	-306.201760
Nuclear repulsion energy	296.785174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3234	4.63
2	A₁	3200	3171	11.94
3	A₁	3173	3144	4.61
4	A₁	1774	1758	394.91
5	A₁	1524	1510	49.52
6	A₁	1446	1433	40.50
7	A₁	1359	1346	66.21
8	A₁	1175	1164	28.44
9	A₁	1076	1067	3.33
10	A₁	989	980	12.70
11	A₁	927	919	7.62
12	A₁	875	867	36.61
13	A₁	476	471	0.61
14	A₂	906	897	0.00
15	A₂	892	884	0.00
16	A₂	687	681	0.00
17	A₂	582	577	0.00
18	A₂	209	207	0.00
19	B₁	871	863	0.13
20	B₁	738	731	62.41
21	B₁	717	710	115.00
22	B₁	619	613	7.98
23	B₁	430	426	9.14
24	B₁	133	131	7.03
25	B₂	3220	3191	5.30
26	B₂	3190	3161	15.80
27	B₂	3162	3134	2.28
28	B₂	1526	1513	0.01
29	B₂	1298	1286	0.11
30	B₂	1177	1166	0.46
31	B₂	1091	1081	16.81
32	B₂	1062	1053	11.94
33	B₂	887	879	3.95
34	B₂	835	828	1.08
35	B₂	473	469	1.13
36	B₂	145	144	1.87

Atom	y (Å)	z (Å)
C1	0.000	-0.044
C2	0.000	1.307
C3	0.672	2.599
C4	-0.672	2.599
C5	1.185	-0.921
C6	-1.185	-0.921
C7	0.736	-2.223
C8	-0.736	-2.223
H9	1.591	3.168
H10	-1.591	3.168
H11	2.215	-0.570
H12	-2.215	-0.570
H13	1.355	-3.119
H14	-1.355	-3.119

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3506	2.7266	2.7266	1.4744	1.4744	2.2998	2.2998	3.5846	3.5846	2.2768	2.2768	3.3602	3.3602
C2	1.3506		1.4562	1.4562	2.5234	2.5234	3.6053	3.6053	2.4488	2.4488	2.9035	2.9035	4.6283	4.6283
C3	2.7266	1.4562		1.3434	3.5570	3.9795	4.8218	5.0227	1.0815	2.3335	3.5250	4.2868	5.7581	6.0661
C4	2.7266	1.4562	1.3434		3.9795	3.5570	5.0227	4.8218	2.3335	1.0815	4.2868	3.5250	6.0661	5.7581
C5	1.4744	2.5234	3.5570	3.9795		2.3701	1.3768	2.3207	4.1093	4.9426	1.0881	3.4181	2.2042	3.3590
C6	1.4744	2.5234	3.9795	3.5570	2.3701		2.3207	1.3768	4.9426	4.1093	3.4181	1.0881	3.3590	2.2042
C7	2.2998	3.6053	4.8218	5.0227	1.3768	2.3207		1.4726	5.4581	5.8718	2.2173	3.3824	1.0891	2.2755
C8	2.2998	3.6053	5.0227	4.8218	2.3207	1.3768	1.4726		5.8718	5.4581	3.3824	2.2173	2.2755	1.0891
H9	3.5846	2.4488	1.0815	2.3335	4.1093	4.9426	5.4581	5.8718		3.1824	3.7902	5.3352	6.2912	6.9430
H10	3.5846	2.4488	2.3335	1.0815	4.9426	4.1093	5.8718	5.4581	3.1824		5.3352	3.7902	6.9430	6.2912
H11	2.2768	2.9035	3.5250	4.2868	1.0881	3.4181	2.2173	3.3824	3.7902	5.3352		4.4301	2.6894	4.3865
H12	2.2768	2.9035	4.2868	3.5250	3.4181	1.0881	3.3824	2.2173	5.3352	3.7902	4.4301		4.3865	2.6894
H13	3.3602	4.6283	5.7581	6.0661	2.2042	3.3590	1.0891	2.2755	6.2912	6.9430	2.6894	4.3865		2.7106
H14	3.3602	4.6283	6.0661	5.7581	3.3590	2.2042	2.2755	1.0891	6.9430	6.2912	4.3865	2.6894	2.7106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.530	C1	C2	C4	152.530
C1	C5	C7	107.486	C1	C5	H11	124.693
C1	C6	C8	107.486	C1	C6	H12	124.693
C2	C1	C5	126.509	C2	C1	C6	126.509
C2	C3	C4	62.530	C2	C3	H9	149.238
C2	C4	C3	62.530	C2	C4	H10	149.238
C3	C2	C4	54.940	C3	C4	H10	148.232
C4	C3	H9	148.232	C5	C1	C6	106.983
C5	C7	C8	109.022	C5	C7	H13	126.340
C6	C8	C7	109.022	C6	C8	H14	126.340
C7	C5	H11	127.821	C7	C8	H14	124.638
C8	C6	H12	127.821	C8	C7	H13	124.638

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: PBEPBE/3-21G

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	-0.253
2	C	0.062
3	C	-0.074
4	C	-0.074
5	C	-0.180
6	C	-0.180
7	C	-0.212
8	C	-0.212
9	H	0.221
10	H	0.221
11	H	0.167
12	H	0.167
13	H	0.174
14	H	0.174

<r²>	274.566
(<r²>)^1/2	16.570

All results from a given calculation for C8H6 (Calicene)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₈H₆ (Calicene)