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	hartrees
Energy at 0K	-306.251832
Energy at 298.15K	-306.256752
HF Energy	-306.251832
Nuclear repulsion energy	299.249326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3368	3245	8.95
2	A₁	3291	3170	11.86
3	A₁	3263	3143	2.63
4	A₁	1841	1773	484.95
5	A₁	1584	1526	67.30
6	A₁	1508	1453	68.00
7	A₁	1411	1360	82.76
8	A₁	1220	1175	28.81
9	A₁	1113	1072	5.23
10	A₁	1020	983	16.55
11	A₁	963	928	7.37
12	A₁	906	873	46.99
13	A₁	493	475	0.85
14	A₂	958	923	0.00
15	A₂	954	919	0.00
16	A₂	737	710	0.00
17	A₂	609	586	0.00
18	A₂	218	210	0.00
19	B₁	933	898	0.00
20	B₁	781	752	53.94
21	B₁	761	733	143.74
22	B₁	646	623	10.87
23	B₁	456	440	9.18
24	B₁	137	132	7.40
25	B₂	3324	3202	10.23
26	B₂	3280	3159	14.15
27	B₂	3253	3134	1.83
28	B₂	1595	1536	0.00
29	B₂	1350	1301	0.08
30	B₂	1230	1185	0.75
31	B₂	1131	1089	24.07
32	B₂	1121	1080	5.09
33	B₂	952	917	4.50
34	B₂	869	837	1.09
35	B₂	495	477	1.07
36	B₂	151	145	1.97

Atom	y (Å)	z (Å)
C1	0.000	-0.041
C2	0.000	1.298
C3	0.665	2.577
C4	-0.665	2.577
C5	1.175	-0.914
C6	-1.175	-0.914
C7	0.732	-2.204
C8	-0.732	-2.204
H9	1.579	3.139
H10	-1.579	3.139
H11	2.198	-0.568
H12	-2.198	-0.568
H13	1.346	-3.093
H14	-1.346	-3.093

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3394	2.7014	2.7014	1.4641	1.4641	2.2832	2.2832	3.5502	3.5502	2.2604	2.2604	3.3353	3.3353
C2	1.3394		1.4415	1.4415	2.5053	2.5053	3.5778	3.5778	2.4248	2.4248	2.8836	2.8836	4.5928	4.5928
C3	2.7014	1.4415		1.3310	3.5282	3.9468	4.7813	4.9809	1.0723	2.3136	3.4986	4.2534	5.7104	6.0160
C4	2.7014	1.4415	1.3310		3.9468	3.5282	4.9809	4.7813	2.3136	1.0723	4.2534	3.4986	6.0160	5.7104
C5	1.4641	2.5053	3.5282	3.9468		2.3505	1.3637	2.3022	4.0730	4.9002	1.0799	3.3911	2.1852	3.3323
C6	1.4641	2.5053	3.9468	3.5282	2.3505		2.3022	1.3637	4.9002	4.0730	3.3911	1.0799	3.3323	2.1852
C7	2.2832	3.5778	4.7813	4.9809	1.3637	2.3022		1.4637	5.4093	5.8209	2.1968	3.3557	1.0805	2.2603
C8	2.2832	3.5778	4.9809	4.7813	2.3022	1.3637	1.4637		5.8209	5.4093	3.3557	2.1968	2.2603	1.0805
H9	3.5502	2.4248	1.0723	2.3136	4.0730	4.9002	5.4093	5.8209		3.1577	3.7581	5.2920	6.2357	6.8838
H10	3.5502	2.4248	2.3136	1.0723	4.9002	4.0730	5.8209	5.4093	3.1577		5.2920	3.7581	6.8838	6.2357
H11	2.2604	2.8836	3.4986	4.2534	1.0799	3.3911	2.1968	3.3557	3.7581	5.2920		4.3963	2.6645	4.3517
H12	2.2604	2.8836	4.2534	3.4986	3.3911	1.0799	3.3557	2.1968	5.2920	3.7581	4.3963		4.3517	2.6645
H13	3.3353	4.5928	5.7104	6.0160	2.1852	3.3323	1.0805	2.2603	6.2357	6.8838	2.6645	4.3517		2.6926
H14	3.3353	4.5928	6.0160	5.7104	3.3323	2.1852	2.2603	1.0805	6.8838	6.2357	4.3517	2.6645	2.6926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.506	C1	C2	C4	152.506
C1	C5	C7	107.635	C1	C5	H11	124.693
C1	C6	C8	107.635	C1	C6	H12	124.693
C2	C1	C5	126.608	C2	C1	C6	126.608
C2	C3	C4	62.506	C2	C3	H9	149.085
C2	C4	C3	62.506	C2	C4	H10	149.085
C3	C2	C4	54.989	C3	C4	H10	148.409
C4	C3	H9	148.409	C5	C1	C6	106.783
C5	C7	C8	108.973	C5	C7	H13	126.370
C6	C8	C7	108.973	C6	C8	H14	126.370
C7	C5	H11	127.672	C7	C8	H14	124.656
C8	C6	H12	127.672	C8	C7	H13	124.656

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: HSEh1PBE/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	-0.275
2	C	0.046
3	C	-0.088
4	C	-0.088
5	C	-0.195
6	C	-0.195
7	C	-0.236
8	C	-0.236
9	H	0.247
10	H	0.247
11	H	0.190
12	H	0.190
13	H	0.196
14	H	0.196

<r²>	270.462
(<r²>)^1/2	16.446

All results from a given calculation for C8H6 (Calicene)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₈H₆ (Calicene)