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	hartrees
Energy at 0K	-308.324557
Energy at 298.15K	-308.329323
HF Energy	-308.324557
Nuclear repulsion energy	299.466900

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3305	3176	7.79
2	A₁	3242	3115	14.01
3	A₁	3219	3093	11.03
4	A₁	1825	1754	503.75
5	A₁	1596	1533	126.85
6	A₁	1508	1449	74.86
7	A₁	1420	1365	96.39
8	A₁	1225	1177	26.16
9	A₁	1088	1045	9.09
10	A₁	1028	988	10.72
11	A₁	956	918	7.84
12	A₁	889	854	43.33
13	A₁	489	470	0.13
14	A₂	922	886	0.00
15	A₂	911	875	0.00
16	A₂	704	676	0.00
17	A₂	593	569	0.00
18	A₂	212	204	0.00
19	B₁	892	857	0.01
20	B₁	766	736	51.64
21	B₁	725	696	55.94
22	B₁	634	609	2.38
23	B₁	437	420	7.21
24	B₁	139	133	4.82
25	B₂	3266	3138	3.51
26	B₂	3235	3108	29.69
27	B₂	3209	3083	2.93
28	B₂	1599	1536	0.48
29	B₂	1350	1297	0.34
30	B₂	1233	1185	1.64
31	B₂	1116	1072	18.71
32	B₂	1106	1062	4.10
33	B₂	940	904	5.29
34	B₂	832	800	1.84
35	B₂	495	476	0.92
36	B₂	148	142	1.63

Atom	y (Å)	z (Å)
C1	0.000	-0.046
C2	0.000	1.307
C3	0.663	2.575
C4	-0.663	2.575
C5	1.172	-0.914
C6	-1.172	-0.914
C7	0.728	-2.205
C8	-0.728	-2.205
H9	1.582	3.142
H10	-1.582	3.142
H11	2.199	-0.569
H12	-2.199	-0.569
H13	1.348	-3.094
H14	-1.348	-3.094

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3528	2.7029	2.7029	1.4586	1.4586	2.2782	2.2782	3.5588	3.5588	2.2602	2.2602	3.3327	3.3327
C2	1.3528		1.4305	1.4305	2.5112	2.5112	3.5863	3.5863	2.4227	2.4227	2.8905	2.8905	4.6025	4.6025
C3	2.7029	1.4305		1.3261	3.5253	3.9416	4.7796	4.9775	1.0798	2.3154	3.4988	4.2512	5.7095	6.0144
C4	2.7029	1.4305	1.3261		3.9416	3.5253	4.9775	4.7796	2.3154	1.0798	4.2512	3.4988	6.0144	5.7095
C5	1.4586	2.5112	3.5253	3.9416		2.3445	1.3651	2.2972	4.0766	4.9025	1.0829	3.3886	2.1870	3.3322
C6	1.4586	2.5112	3.9416	3.5253	2.3445		2.2972	1.3651	4.9025	4.0766	3.3886	1.0829	3.3322	2.1870
C7	2.2782	3.5863	4.7796	4.9775	1.3651	2.2972		1.4561	5.4145	5.8243	2.1995	3.3528	1.0839	2.2584
C8	2.2782	3.5863	4.9775	4.7796	2.2972	1.3651	1.4561		5.8243	5.4145	3.3528	2.1995	2.2584	1.0839
H9	3.5588	2.4227	1.0798	2.3154	4.0766	4.9025	5.4145	5.8243		3.1633	3.7623	5.2977	6.2403	6.8898
H10	3.5588	2.4227	2.3154	1.0798	4.9025	4.0766	5.8243	5.4145	3.1633		5.2977	3.7623	6.8898	6.2403
H11	2.2602	2.8905	3.4988	4.2512	1.0829	3.3886	2.1995	3.3528	3.7623	5.2977		4.3976	2.6641	4.3535
H12	2.2602	2.8905	4.2512	3.4988	3.3886	1.0829	3.3528	2.1995	5.2977	3.7623	4.3976		4.3535	2.6641
H13	3.3327	4.6025	5.7095	6.0144	2.1870	3.3322	1.0839	2.2584	6.2403	6.8898	2.6641	4.3535		2.6959
H14	3.3327	4.6025	6.0144	5.7095	3.3322	2.1870	2.2584	1.0839	6.8898	6.2403	4.3535	2.6641	2.6959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.386	C1	C2	C4	152.386
C1	C5	C7	107.528	C1	C5	H11	124.925
C1	C6	C8	107.528	C1	C6	H12	124.925
C2	C1	C5	126.518	C2	C1	C6	126.518
C2	C3	C4	62.386	C2	C3	H9	149.328
C2	C4	C3	62.386	C2	C4	H10	149.328
C3	C2	C4	55.228	C3	C4	H10	148.286
C4	C3	H9	148.286	C5	C1	C6	106.965
C5	C7	C8	108.990	C5	C7	H13	126.125
C6	C8	C7	108.990	C6	C8	H14	126.125
C7	C5	H11	127.547	C7	C8	H14	124.885
C8	C6	H12	127.547	C8	C7	H13	124.885

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.017
2	C	0.095
3	C	-0.080
4	C	-0.080
5	C	-0.106
6	C	-0.106
7	C	-0.113
8	C	-0.113
9	H	0.138
10	H	0.138
11	H	0.058
12	H	0.058
13	H	0.063
14	H	0.063

<r²>	270.215
(<r²>)^1/2	16.438

All results from a given calculation for C8H6 (Calicene)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₈H₆ (Calicene)