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	hartrees
Energy at 0K	-307.995151
Energy at 298.15K	-307.999956
HF Energy	-307.995151
Nuclear repulsion energy	299.613147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3320	3193	14.85
2	A₁	3262	3137	9.57
3	A₁	3238	3114	7.25
4	A₁	1855	1785	557.72
5	A₁	1606	1544	119.63
6	A₁	1519	1461	105.69
7	A₁	1416	1362	94.04
8	A₁	1237	1190	20.99
9	A₁	1062	1022	12.48
10	A₁	1034	995	9.88
11	A₁	942	906	21.63
12	A₁	884	850	27.94
13	A₁	493	474	0.01
14	A₂	928	892	0.00
15	A₂	920	885	0.00
16	A₂	707	680	0.00
17	A₂	595	572	0.00
18	A₂	210	202	0.00
19	B₁	897	863	0.02
20	B₁	765	736	51.60
21	B₁	735	707	62.40
22	B₁	635	611	6.71
23	B₁	442	425	7.73
24	B₁	138	133	6.15
25	B₂	3277	3152	8.26
26	B₂	3255	3131	20.03
27	B₂	3226	3103	2.61
28	B₂	1603	1542	0.50
29	B₂	1358	1306	0.72
30	B₂	1222	1175	2.14
31	B₂	1123	1080	12.26
32	B₂	1083	1042	10.81
33	B₂	944	908	9.45
34	B₂	830	798	1.60
35	B₂	493	474	0.83
36	B₂	144	138	1.88

Atom	y (Å)	z (Å)
C1	0.000	-0.048
C2	0.000	1.306
C3	0.665	2.570
C4	-0.665	2.570
C5	1.170	-0.910
C6	-1.170	-0.910
C7	0.726	-2.202
C8	-0.726	-2.202
H9	1.590	3.140
H10	-1.590	3.140
H11	2.203	-0.565
H12	-2.203	-0.565
H13	1.351	-3.095
H14	-1.351	-3.095

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3546	2.7012	2.7012	1.4533	1.4533	2.2731	2.2731	3.5630	3.5630	2.2627	2.2627	3.3330	3.3330
C2	1.3546		1.4278	1.4278	2.5064	2.5064	3.5829	3.5829	2.4273	2.4273	2.8906	2.8906	4.6041	4.6041
C3	2.7012	1.4278		1.3301	3.5166	3.9343	4.7725	4.9707	1.0868	2.3261	3.4919	4.2489	5.7063	6.0130
C4	2.7012	1.4278	1.3301		3.9343	3.5166	4.9707	4.7725	2.3261	1.0868	4.2489	3.4919	6.0130	5.7063
C5	1.4533	2.5064	3.5166	3.9343		2.3400	1.3661	2.2943	4.0723	4.9015	1.0889	3.3905	2.1923	3.3362
C6	1.4533	2.5064	3.9343	3.5166	2.3400		2.2943	1.3661	4.9015	4.0723	3.3905	1.0889	3.3362	2.1923
C7	2.2731	3.5829	4.7725	4.9707	1.3661	2.2943		1.4519	5.4119	5.8229	2.2047	3.3552	1.0900	2.2610
C8	2.2731	3.5829	4.9707	4.7725	2.2943	1.3661	1.4519		5.8229	5.4119	3.3552	2.2047	2.2610	1.0900
H9	3.5630	2.4273	1.0868	2.3261	4.0723	4.9015	5.4119	5.8229		3.1801	3.7559	5.3025	6.2399	6.8942
H10	3.5630	2.4273	2.3261	1.0868	4.9015	4.0723	5.8229	5.4119	3.1801		5.3025	3.7559	6.8942	6.2399
H11	2.2627	2.8906	3.4919	4.2489	1.0889	3.3905	2.2047	3.3552	3.7559	5.3025		4.4057	2.6693	4.3625
H12	2.2627	2.8906	4.2489	3.4919	3.3905	1.0889	3.3552	2.2047	5.3025	3.7559	4.4057		4.3625	2.6693
H13	3.3330	4.6041	5.7063	6.0130	2.1923	3.3362	1.0900	2.2610	6.2399	6.8942	2.6693	4.3625		2.7025
H14	3.3330	4.6041	6.0130	5.7063	3.3362	2.1923	2.2610	1.0900	6.8942	6.2399	4.3625	2.6693	2.7025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.241	C1	C2	C4	152.241
C1	C5	C7	107.414	C1	C5	H11	125.147
C1	C6	C8	107.414	C1	C6	H12	125.147
C2	C1	C5	126.382	C2	C1	C6	126.382
C2	C3	C4	62.241	C2	C3	H9	149.422
C2	C4	C3	62.241	C2	C4	H10	149.422
C3	C2	C4	55.519	C3	C4	H10	148.338
C4	C3	H9	148.338	C5	C1	C6	107.236
C5	C7	C8	108.968	C5	C7	H13	126.026
C6	C8	C7	108.968	C6	C8	H14	126.026
C7	C5	H11	127.439	C7	C8	H14	125.006
C8	C6	H12	127.439	C8	C7	H13	125.006

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.085
2	C	0.292
3	C	-0.018
4	C	-0.018
5	C	-0.054
6	C	-0.054
7	C	-0.021
8	C	-0.021
9	H	0.042
10	H	0.042
11	H	-0.032
12	H	-0.032
13	H	-0.020
14	H	-0.020

<r²>	269.902
(<r²>)^1/2	16.429

All results from a given calculation for C8H6 (Calicene)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)