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	hartrees
Energy at 0K	-308.292541
Energy at 298.15K	-308.297107
HF Energy	-308.292541
Nuclear repulsion energy	298.506390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3199	3190	5.99
2	A₁	3150	3140	11.80
3	A₁	3128	3118	13.17
4	A₁	1744	1739	452.79
5	A₁	1525	1521	93.20
6	A₁	1433	1429	38.17
7	A₁	1358	1354	85.33
8	A₁	1176	1173	31.33
9	A₁	1052	1049	7.19
10	A₁	991	988	7.78
11	A₁	918	915	9.41
12	A₁	861	859	35.35
13	A₁	474	472	0.07
14	A₂	887	885	0.00
15	A₂	866	864	0.00
16	A₂	666	664	0.00
17	A₂	575	573	0.00
18	A₂	204	203	0.00
19	B₁	846	843	0.01
20	B₁	728	726	65.76
21	B₁	687	685	59.16
22	B₁	613	611	6.27
23	B₁	417	416	8.12
24	B₁	134	134	5.87
25	B₂	3161	3151	1.20
26	B₂	3143	3133	29.16
27	B₂	3117	3108	2.62
28	B₂	1516	1512	1.14
29	B₂	1292	1288	0.09
30	B₂	1180	1177	2.12
31	B₂	1070	1067	17.67
32	B₂	1059	1055	6.51
33	B₂	888	885	6.48
34	B₂	814	811	1.51
35	B₂	478	477	0.82
36	B₂	146	145	1.69

Atom	y (Å)	z (Å)
C1	0.000	-0.045
C2	0.000	1.311
C3	0.665	2.583
C4	-0.665	2.583
C5	1.176	-0.916
C6	-1.176	-0.916
C7	0.730	-2.214
C8	-0.730	-2.214
H9	1.583	3.156
H10	-1.583	3.156
H11	2.205	-0.573
H12	-2.205	-0.573
H13	1.352	-3.103
H14	-1.352	-3.103

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3564	2.7108	2.7108	1.4631	1.4631	2.2880	2.2880	3.5708	3.5708	2.2669	2.2669	3.3438	3.3438
C2	1.3564		1.4349	1.4349	2.5186	2.5186	3.5997	3.5997	2.4305	2.4305	2.9001	2.9001	4.6171	4.6171
C3	2.7108	1.4349		1.3296	3.5361	3.9535	4.7970	4.9952	1.0821	2.3195	3.5115	4.2653	5.7278	6.0334
C4	2.7108	1.4349	1.3296		3.9535	3.5361	4.9952	4.7970	2.3195	1.0821	4.2653	3.5115	6.0334	5.7278
C5	1.4631	2.5186	3.5361	3.9535		2.3510	1.3721	2.3050	4.0921	4.9182	1.0848	3.3975	2.1945	3.3424
C6	1.4631	2.5186	3.9535	3.5361	2.3510		2.3050	1.3721	4.9182	4.0921	3.3975	1.0848	3.3424	2.1945
C7	2.2880	3.5997	4.7970	4.9952	1.3721	2.3050		1.4591	5.4368	5.8462	2.2063	3.3617	1.0858	2.2634
C8	2.2880	3.5997	4.9952	4.7970	2.3050	1.3721	1.4591		5.8462	5.4368	3.3617	2.2063	2.2634	1.0858
H9	3.5708	2.4305	1.0821	2.3195	4.0921	4.9182	5.4368	5.8462		3.1658	3.7801	5.3149	6.2635	6.9130
H10	3.5708	2.4305	2.3195	1.0821	4.9182	4.0921	5.8462	5.4368	3.1658		5.3149	3.7801	6.9130	6.2635
H11	2.2669	2.9001	3.5115	4.2653	1.0848	3.3975	2.2063	3.3617	3.7801	5.3149		4.4092	2.6704	4.3647
H12	2.2669	2.9001	4.2653	3.5115	3.3975	1.0848	3.3617	2.2063	5.3149	3.7801	4.4092		4.3647	2.6704
H13	3.3438	4.6171	5.7278	6.0334	2.1945	3.3424	1.0858	2.2634	6.2635	6.9130	2.6704	4.3647		2.7032
H14	3.3438	4.6171	6.0334	5.7278	3.3424	2.1945	2.2634	1.0858	6.9130	6.2635	4.3647	2.6704	2.7032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.401	C1	C2	C4	152.401
C1	C5	C7	107.570	C1	C5	H11	125.023
C1	C6	C8	107.570	C1	C6	H12	125.023
C2	C1	C5	126.538	C2	C1	C6	126.538
C2	C3	C4	62.401	C2	C3	H9	149.556
C2	C4	C3	62.401	C2	C4	H10	149.556
C3	C2	C4	55.199	C3	C4	H10	148.043
C4	C3	H9	148.043	C5	C1	C6	106.925
C5	C7	C8	108.968	C5	C7	H13	126.076
C6	C8	C7	108.968	C6	C8	H14	126.076
C7	C5	H11	127.407	C7	C8	H14	124.956
C8	C6	H12	127.407	C8	C7	H13	124.956

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: BLYP/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	0.138
2	C	0.111
3	C	-0.107
4	C	-0.107
5	C	-0.167
6	C	-0.167
7	C	-0.115
8	C	-0.115
9	H	0.121
10	H	0.121
11	H	0.067
12	H	0.067
13	H	0.077
14	H	0.077

<r²>	272.713
(<r²>)^1/2	16.514

All results from a given calculation for C8H6 (Calicene)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)