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	hartrees
Energy at 0K	-307.424107
Energy at 298.15K	-307.428528
HF Energy	-306.287513
Nuclear repulsion energy	298.558963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3311	3214
2	A₁	3233	3138
3	A₁	3209	3115
4	A₁	1838	1784
5	A₁	1588	1542
6	A₁	1528	1483
7	A₁	1430	1388
8	A₁	1222	1186
9	A₁	1101	1069
10	A₁	1029	998
11	A₁	962	934
12	A₁	887	861
13	A₁	486	471
14	A₂	846	821
15	A₂	811	787
16	A₂	668	648
17	A₂	545	529
18	A₂	215	209
19	B₁	839	814
20	B₁	710	690
21	B₁	632	613
22	B₁	561	545
23	B₁	375	364
24	B₁	115	112
25	B₂	3273	3177
26	B₂	3225	3130
27	B₂	3201	3107
28	B₂	1604	1557
29	B₂	1364	1324
30	B₂	1245	1209
31	B₂	1123	1090
32	B₂	1115	1082
33	B₂	946	919
34	B₂	832	808
35	B₂	494	479
36	B₂	143	139

Atom	y (Å)	z (Å)
C1	0.000	-0.045
C2	0.000	1.306
C3	0.666	2.581
C4	-0.666	2.581
C5	1.176	-0.916
C6	-1.176	-0.916
C7	0.732	-2.209
C8	-0.732	-2.209
H9	1.591	3.146
H10	-1.591	3.146
H11	2.207	-0.568
H12	-2.207	-0.568
H13	1.353	-3.103
H14	-1.353	-3.103

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3510	2.7093	2.7093	1.4635	1.4635	2.2849	2.2849	3.5656	3.5656	2.2682	2.2682	3.3443	3.3443
C2	1.3510		1.4387	1.4387	2.5141	2.5141	3.5908	3.5908	2.4324	2.4324	2.8956	2.8956	4.6122	4.6122
C3	2.7093	1.4387		1.3329	3.5340	3.9528	4.7908	4.9904	1.0834	2.3270	3.5061	4.2633	5.7256	6.0324
C4	2.7093	1.4387	1.3329		3.9528	3.5340	4.9904	4.7908	2.3270	1.0834	4.2633	3.5061	6.0324	5.7256
C5	1.4635	2.5141	3.5340	3.9528		2.3520	1.3673	2.3052	4.0833	4.9149	1.0879	3.4008	2.1943	3.3438
C6	1.4635	2.5141	3.9528	3.5340	2.3520		2.3052	1.3673	4.9149	4.0833	3.4008	1.0879	3.3438	2.1943
C7	2.2849	3.5908	4.7908	4.9904	1.3673	2.3052		1.4644	5.4238	5.8376	2.2062	3.3661	1.0885	2.2689
C8	2.2849	3.5908	4.9904	4.7908	2.3052	1.3673	1.4644		5.8376	5.4238	3.3661	2.2062	2.2689	1.0885
H9	3.5656	2.4324	1.0834	2.3270	4.0833	4.9149	5.4238	5.8376		3.1818	3.7653	5.3124	6.2538	6.9081
H10	3.5656	2.4324	2.3270	1.0834	4.9149	4.0833	5.8376	5.4238	3.1818		5.3124	3.7653	6.9081	6.2538
H11	2.2682	2.8956	3.5061	4.2633	1.0879	3.4008	2.2062	3.3661	3.7653	5.3124		4.4139	2.6746	4.3703
H12	2.2682	2.8956	4.2633	3.5061	3.4008	1.0879	3.3661	2.2062	5.3124	3.7653	4.4139		4.3703	2.6746
H13	3.3443	4.6122	5.7256	6.0324	2.1943	3.3438	1.0885	2.2689	6.2538	6.9081	2.6746	4.3703		2.7065
H14	3.3443	4.6122	6.0324	5.7256	3.3438	2.1943	2.2689	1.0885	6.9081	6.2538	4.3703	2.6746	2.7065

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.404	C1	C2	C4	152.404
C1	C5	C7	107.586	C1	C5	H11	124.841
C1	C6	C8	107.586	C1	C6	H12	124.841
C2	C1	C5	126.527	C2	C1	C6	126.527
C2	C3	C4	62.404	C2	C3	H9	149.030
C2	C4	C3	62.404	C2	C4	H10	149.030
C3	C2	C4	55.193	C3	C4	H10	148.566
C4	C3	H9	148.566	C5	C1	C6	106.945
C5	C7	C8	108.942	C5	C7	H13	126.266
C6	C8	C7	108.942	C6	C8	H14	126.266
C7	C5	H11	127.573	C7	C8	H14	124.792
C8	C6	H12	127.573	C8	C7	H13	124.792

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: CCSD(T)=FULL/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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All results from a given calculation for C8H6 (Calicene)

using model chemistry: CCSD(T)=FULL/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)