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	hartrees
Energy at 0K	-307.939835
Energy at 298.15K	-307.944371
HF Energy	-307.939835
Nuclear repulsion energy	297.417970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3218	3200	8.49
2	A₁	3175	3156	9.76
3	A₁	3151	3133	9.28
4	A₁	1793	1783	451.43
5	A₁	1548	1539	85.22
6	A₁	1461	1453	61.76
7	A₁	1364	1357	67.83
8	A₁	1193	1186	22.28
9	A₁	1029	1023	9.97
10	A₁	1003	997	5.66
11	A₁	908	903	19.72
12	A₁	853	848	20.14
13	A₁	476	474	0.00
14	A₂	884	879	0.00
15	A₂	876	871	0.00
16	A₂	671	667	0.00
17	A₂	573	569	0.00
18	A₂	201	200	0.00
19	B₁	851	846	0.00
20	B₁	735	731	49.14
21	B₁	696	692	51.64
22	B₁	615	612	4.46
23	B₁	417	415	7.14
24	B₁	134	133	5.61
25	B₂	3177	3159	3.29
26	B₂	3168	3149	22.35
27	B₂	3140	3121	2.79
28	B₂	1537	1528	0.82
29	B₂	1301	1293	0.51
30	B₂	1176	1169	1.71
31	B₂	1057	1051	16.75
32	B₂	1046	1040	5.81
33	B₂	885	880	8.83
34	B₂	801	796	1.56
35	B₂	474	471	0.90
36	B₂	139	138	1.73

Atom	y (Å)	z (Å)
C1	0.000	-0.050
C2	0.000	1.314
C3	0.671	2.590
C4	-0.671	2.590
C5	1.178	-0.916
C6	-1.178	-0.916
C7	0.729	-2.219
C8	-0.729	-2.219
H9	1.601	3.167
H10	-1.601	3.167
H11	2.217	-0.566
H12	-2.217	-0.566
H13	1.359	-3.118
H14	-1.359	-3.118

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3639	2.7238	2.7238	1.4619	1.4619	2.2882	2.2882	3.5940	3.5940	2.2765	2.2765	3.3556	3.3556
C2	1.3639		1.4415	1.4415	2.5218	2.5218	3.6073	3.6073	2.4494	2.4494	2.9070	2.9070	4.6357	4.6357
C3	2.7238	1.4415		1.3415	3.5422	3.9633	4.8091	5.0085	1.0952	2.3442	3.5146	4.2779	5.7493	6.0582
C4	2.7238	1.4415	1.3415		3.9633	3.5422	5.0085	4.8091	2.3442	1.0952	4.2779	3.5146	6.0582	5.7493
C5	1.4619	2.5218	3.5422	3.9633		2.3561	1.3781	2.3101	4.1052	4.9394	1.0964	3.4132	2.2097	3.3597
C6	1.4619	2.5218	3.9633	3.5422	2.3561		2.3101	1.3781	4.9394	4.1052	3.4132	1.0964	3.3597	2.2097
C7	2.2882	3.6073	4.8091	5.0085	1.3781	2.3101		1.4590	5.4565	5.8690	2.2237	3.3785	1.0978	2.2741
C8	2.2882	3.6073	5.0085	4.8091	2.3101	1.3781	1.4590		5.8690	5.4565	3.3785	2.2237	2.2741	1.0978
H9	3.5940	2.4494	1.0952	2.3442	4.1052	4.9394	5.4565	5.8690		3.2023	3.7842	5.3404	6.2903	6.9479
H10	3.5940	2.4494	2.3442	1.0952	4.9394	4.1052	5.8690	5.4565	3.2023		5.3404	3.7842	6.9479	6.2903
H11	2.2765	2.9070	3.5146	4.2779	1.0964	3.4132	2.2237	3.3785	3.7842	5.3404		4.4344	2.6923	4.3935
H12	2.2765	2.9070	4.2779	3.5146	3.4132	1.0964	3.3785	2.2237	5.3404	3.7842	4.4344		4.3935	2.6923
H13	3.3556	4.6357	5.7493	6.0582	2.2097	3.3597	1.0978	2.2741	6.2903	6.9479	2.6923	4.3935		2.7185
H14	3.3556	4.6357	6.0582	5.7493	3.3597	2.2097	2.2741	1.0978	6.9479	6.2903	4.3935	2.6923	2.7185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.271	C1	C2	C4	152.271
C1	C5	C7	107.317	C1	C5	H11	125.093
C1	C6	C8	107.317	C1	C6	H12	125.093
C2	C1	C5	126.312	C2	C1	C6	126.312
C2	C3	C4	62.271	C2	C3	H9	149.564
C2	C4	C3	62.271	C2	C4	H10	149.564
C3	C2	C4	55.458	C3	C4	H10	148.165
C4	C3	H9	148.165	C5	C1	C6	107.376
C5	C7	C8	108.995	C5	C7	H13	126.000
C6	C8	C7	108.995	C6	C8	H14	126.000
C7	C5	H11	127.590	C7	C8	H14	125.005
C8	C6	H12	127.590	C8	C7	H13	125.005

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: PBEPBE/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	-0.032
2	C	0.289
3	C	-0.009
4	C	-0.009
5	C	-0.043
6	C	-0.043
7	C	0.005
8	C	0.005
9	H	0.019
10	H	0.019
11	H	-0.057
12	H	-0.057
13	H	-0.043
14	H	-0.043

<r²>	273.696
(<r²>)^1/2	16.544

All results from a given calculation for C8H6 (Calicene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)