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	hartrees
Energy at 0K	-308.260460
Energy at 298.15K	-308.264986
HF Energy	-308.260460
Nuclear repulsion energy	297.757461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3199	3186	4.99
2	A₁	3145	3133	13.51
3	A₁	3122	3110	15.68
4	A₁	1748	1741	438.85
5	A₁	1524	1518	92.92
6	A₁	1432	1427	42.45
7	A₁	1354	1349	80.01
8	A₁	1174	1169	29.63
9	A₁	1049	1045	6.77
10	A₁	989	985	7.91
11	A₁	915	912	11.20
12	A₁	860	856	33.43
13	A₁	473	471	0.09
14	A₂	886	883	0.00
15	A₂	865	861	0.00
16	A₂	659	657	0.00
17	A₂	573	571	0.00
18	A₂	203	202	0.00
19	B₁	843	839	0.02
20	B₁	726	723	63.71
21	B₁	687	684	64.38
22	B₁	611	608	6.40
23	B₁	412	411	8.97
24	B₁	133	133	6.09
25	B₂	3159	3147	0.99
26	B₂	3138	3126	33.17
27	B₂	3112	3100	3.17
28	B₂	1516	1510	0.85
29	B₂	1285	1280	0.11
30	B₂	1176	1172	2.14
31	B₂	1067	1062	16.13
32	B₂	1049	1044	8.92
33	B₂	881	877	6.23
34	B₂	812	809	1.53
35	B₂	476	474	1.02
36	B₂	145	144	1.75

Atom	y (Å)	z (Å)
C1	0.000	-0.046
C2	0.000	1.313
C3	0.667	2.590
C4	-0.667	2.590
C5	1.179	-0.919
C6	-1.179	-0.919
C7	0.732	-2.218
C8	-0.732	-2.218
H9	1.587	3.163
H10	-1.587	3.163
H11	2.210	-0.574
H12	-2.210	-0.574
H13	1.354	-3.111
H14	-1.354	-3.111

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3593	2.7189	2.7189	1.4668	1.4668	2.2925	2.2925	3.5802	3.5802	2.2723	2.2723	3.3511	3.3511
C2	1.3593		1.4402	1.4402	2.5243	2.5243	3.6069	3.6069	2.4374	2.4374	2.9064	2.9064	4.6271	4.6271
C3	2.7189	1.4402		1.3331	3.5460	3.9645	4.8091	5.0077	1.0844	2.3253	3.5207	4.2764	5.7425	6.0488
C4	2.7189	1.4402	1.3331		3.9645	3.5460	5.0077	4.8091	2.3253	1.0844	4.2764	3.5207	6.0488	5.7425
C5	1.4668	2.5243	3.5460	3.9645		2.3576	1.3746	2.3106	4.1025	4.9308	1.0872	3.4063	2.1993	3.3502
C6	1.4668	2.5243	3.9645	3.5460	2.3576		2.3106	1.3746	4.9308	4.1025	3.4063	1.0872	3.3502	2.1993
C7	2.2925	3.6069	4.8091	5.0077	1.3746	2.3106		1.4631	5.4495	5.8601	2.2112	3.3699	1.0884	2.2689
C8	2.2925	3.6069	5.0077	4.8091	2.3106	1.3746	1.4631		5.8601	5.4495	3.3699	2.2112	2.2689	1.0884
H9	3.5802	2.4374	1.0844	2.3253	4.1025	4.9308	5.4495	5.8601		3.1740	3.7892	5.3279	6.2787	6.9297
H10	3.5802	2.4374	2.3253	1.0844	4.9308	4.1025	5.8601	5.4495	3.1740		5.3279	3.7892	6.9297	6.2787
H11	2.2723	2.9064	3.5207	4.2764	1.0872	3.4063	2.2112	3.3699	3.7892	5.3279		4.4200	2.6772	4.3750
H12	2.2723	2.9064	4.2764	3.5207	3.4063	1.0872	3.3699	2.2112	5.3279	3.7892	4.4200		4.3750	2.6772
H13	3.3511	4.6271	5.7425	6.0488	2.1993	3.3502	1.0884	2.2689	6.2787	6.9297	2.6772	4.3750		2.7089
H14	3.3511	4.6271	6.0488	5.7425	3.3502	2.1993	2.2689	1.0884	6.9297	6.2787	4.3750	2.6772	2.7089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.431	C1	C2	C4	152.431
C1	C5	C7	107.532	C1	C5	H11	125.008
C1	C6	C8	107.532	C1	C6	H12	125.008
C2	C1	C5	126.519	C2	C1	C6	126.519
C2	C3	C4	62.431	C2	C3	H9	149.484
C2	C4	C3	62.431	C2	C4	H10	149.484
C3	C2	C4	55.137	C3	C4	H10	148.084
C4	C3	H9	148.084	C5	C1	C6	106.961
C5	C7	C8	108.987	C5	C7	H13	126.100
C6	C8	C7	108.987	C6	C8	H14	126.100
C7	C5	H11	127.459	C7	C8	H14	124.913
C8	C6	H12	127.459	C8	C7	H13	124.913

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: BLYP/6-311G**

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	-0.146
2	C	0.126
3	C	-0.033
4	C	-0.033
5	C	-0.089
6	C	-0.089
7	C	-0.104
8	C	-0.104
9	H	0.114
10	H	0.114
11	H	0.056
12	H	0.056
13	H	0.065
14	H	0.065

<r²>	273.791
(<r²>)^1/2	16.547

All results from a given calculation for C8H6 (Calicene)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for C₈H₆ (Calicene)