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	hartrees
Energy at 0K	-306.461266
Energy at 298.15K	-306.466231
HF Energy	-306.461266
Nuclear repulsion energy	298.840991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3392	3213	11.04
2	A₁	3307	3132	9.37
3	A₁	3277	3104	0.02
4	A₁	1836	1739	515.01
5	A₁	1585	1501	80.03
6	A₁	1519	1439	101.63
7	A₁	1412	1338	95.71
8	A₁	1222	1157	25.34
9	A₁	1120	1061	5.35
10	A₁	1015	962	21.91
11	A₁	972	920	0.92
12	A₁	905	858	60.43
13	A₁	490	465	1.49
14	A₂	1004	951	0.00
15	A₂	984	932	0.00
16	A₂	777	736	0.00
17	A₂	612	580	0.00
18	A₂	219	208	0.00
19	B₁	982	930	0.29
20	B₁	813	770	80.57
21	B₁	782	741	113.18
22	B₁	652	618	10.56
23	B₁	458	434	7.68
24	B₁	134	127	6.43
25	B₂	3351	3174	13.70
26	B₂	3293	3119	11.42
27	B₂	3272	3099	0.00
28	B₂	1612	1527	0.03
29	B₂	1359	1287	0.04
30	B₂	1234	1169	0.52
31	B₂	1142	1082	27.49
32	B₂	1134	1075	0.06
33	B₂	968	917	2.67
34	B₂	867	821	1.15
35	B₂	497	471	0.82
36	B₂	148	140	1.63

Atom	y (Å)	z (Å)
C1	0.000	-0.039
C2	0.000	1.298
C3	0.665	2.581
C4	-0.665	2.581
C5	1.179	-0.918
C6	-1.179	-0.918
C7	0.736	-2.205
C8	-0.736	-2.205
H9	1.580	3.139
H10	-1.580	3.139
H11	2.200	-0.570
H12	-2.200	-0.570
H13	1.349	-3.095
H14	-1.349	-3.095

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3374	2.7035	2.7035	1.4706	1.4706	2.2880	2.2880	3.5492	3.5492	2.2634	2.2634	3.3400	3.3400
C2	1.3374		1.4450	1.4450	2.5106	2.5106	3.5803	3.5803	2.4257	2.4257	2.8864	2.8864	4.5954	4.5954
C3	2.7035	1.4450		1.3298	3.5371	3.9556	4.7873	4.9876	1.0714	2.3128	3.5053	4.2590	5.7171	6.0226
C4	2.7035	1.4450	1.3298		3.9556	3.5371	4.9876	4.7873	2.3128	1.0714	4.2590	3.5053	6.0226	5.7171
C5	1.4706	2.5106	3.5371	3.9556		2.3578	1.3613	2.3074	4.0772	4.9064	1.0792	3.3971	2.1831	3.3355
C6	1.4706	2.5106	3.9556	3.5371	2.3578		2.3074	1.3613	4.9064	4.0772	3.3971	1.0792	3.3355	2.1831
C7	2.2880	3.5803	4.7873	4.9876	1.3613	2.3074		1.4722	5.4109	5.8248	2.1952	3.3612	1.0798	2.2665
C8	2.2880	3.5803	4.9876	4.7873	2.3074	1.3613	1.4722		5.8248	5.4109	3.3612	2.1952	2.2665	1.0798
H9	3.5492	2.4257	1.0714	2.3128	4.0772	4.9064	5.4109	5.8248		3.1592	3.7607	5.2957	6.2382	6.8875
H10	3.5492	2.4257	2.3128	1.0714	4.9064	4.0772	5.8248	5.4109	3.1592		5.2957	3.7607	6.8875	6.2382
H11	2.2634	2.8864	3.5053	4.2590	1.0792	3.3971	2.1952	3.3612	3.7607	5.2957		4.4006	2.6646	4.3555
H12	2.2634	2.8864	4.2590	3.5053	3.3971	1.0792	3.3612	2.1952	5.2957	3.7607	4.4006		4.3555	2.6646
H13	3.3400	4.5954	5.7171	6.0226	2.1831	3.3355	1.0798	2.2665	6.2382	6.8875	2.6646	4.3555		2.6974
H14	3.3400	4.5954	6.0226	5.7171	3.3355	2.1831	2.2665	1.0798	6.8875	6.2382	4.3555	2.6646	2.6974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.604	C1	C2	C4	152.604
C1	C5	C7	107.730	C1	C5	H11	124.452
C1	C6	C8	107.730	C1	C6	H12	124.452
C2	C1	C5	126.713	C2	C1	C6	126.713
C2	C3	C4	62.604	C2	C3	H9	148.776
C2	C4	C3	62.604	C2	C4	H10	148.776
C3	C2	C4	54.791	C3	C4	H10	148.620
C4	C3	H9	148.620	C5	C1	C6	106.573
C5	C7	C8	108.983	C5	C7	H13	126.452
C6	C8	C7	108.983	C6	C8	H14	126.452
C7	C5	H11	127.818	C7	C8	H14	124.564
C8	C6	H12	127.818	C8	C7	H13	124.564

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: M06-2X/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	-0.276
2	C	0.015
3	C	-0.076
4	C	-0.076
5	C	-0.175
6	C	-0.175
7	C	-0.229
8	C	-0.229
9	H	0.238
10	H	0.238
11	H	0.183
12	H	0.183
13	H	0.189
14	H	0.189

<r²>	271.374
(<r²>)^1/2	16.473

All results from a given calculation for C8H6 (Calicene)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)