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	hartrees
Energy at 0K	-307.324350
Energy at 298.15K	-307.328938
HF Energy	-306.289160
Nuclear repulsion energy	299.400804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3346	3167	9.43
2	A₁	3264	3089	16.71
3	A₁	3240	3067	5.19
4	A₁	1880	1780	652.98
5	A₁	1635	1548	93.30
6	A₁	1569	1485	105.52
7	A₁	1451	1373	87.65
8	A₁	1245	1178	26.21
9	A₁	1115	1055	6.33
10	A₁	1040	984	19.08
11	A₁	976	924	7.96
12	A₁	899	851	60.12
13	A₁	496	469	1.95
14	A₂	876	829	0.00
15	A₂	840	795	0.00
16	A₂	688	651	0.00
17	A₂	560	530	0.00
18	A₂	223	211	0.00
19	B₁	869	822	0.37
20	B₁	727	688	109.27
21	B₁	656	621	28.80
22	B₁	574	544	4.70
23	B₁	393	372	8.98
24	B₁	117	111	4.63
25	B₂	3307	3130	3.58
26	B₂	3256	3082	26.70
27	B₂	3232	3059	1.10
28	B₂	1653	1564	0.32
29	B₂	1389	1315	0.01
30	B₂	1265	1197	0.94
31	B₂	1154	1093	13.44
32	B₂	1132	1071	5.51
33	B₂	979	927	6.49
34	B₂	844	798	1.68
35	B₂	505	478	1.59
36	B₂	149	141	1.40

Atom	y (Å)	z (Å)
C1	0.000	-0.042
C2	0.000	1.303
C3	0.663	2.574
C4	-0.663	2.574
C5	1.174	-0.915
C6	-1.174	-0.915
C7	0.732	-2.201
C8	-0.732	-2.201
H9	1.586	3.137
H10	-1.586	3.137
H11	2.203	-0.571
H12	-2.203	-0.571
H13	1.351	-3.094
H14	-1.351	-3.094

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3441	2.6984	2.6984	1.4633	1.4633	2.2805	2.2805	3.5521	3.5521	2.2661	2.2661	3.3382	3.3382
C2	1.3441		1.4341	1.4341	2.5093	2.5093	3.5795	3.5795	2.4250	2.4250	2.8920	2.8920	4.5995	4.5995
C3	2.6984	1.4341		1.3259	3.5267	3.9434	4.7760	4.9751	1.0812	2.3185	3.5018	4.2550	5.7098	6.0154
C4	2.6984	1.4341	1.3259		3.9434	3.5267	4.9751	4.7760	2.3185	1.0812	4.2550	3.5018	6.0154	5.7098
C5	1.4633	2.5093	3.5267	3.9434		2.3475	1.3597	2.2991	4.0729	4.9027	1.0859	3.3948	2.1858	3.3351
C6	1.4633	2.5093	3.9434	3.5267	2.3475		2.2991	1.3597	4.9027	4.0729	3.3948	1.0859	3.3351	2.1858
C7	2.2805	3.5795	4.7760	4.9751	1.3597	2.2991		1.4642	5.4059	5.8197	2.1964	3.3581	1.0864	2.2667
C8	2.2805	3.5795	4.9751	4.7760	2.2991	1.3597	1.4642		5.8197	5.4059	3.3581	2.1964	2.2667	1.0864
H9	3.5521	2.4250	1.0812	2.3185	4.0729	4.9027	5.4059	5.8197		3.1727	3.7582	5.3015	6.2350	6.8884
H10	3.5521	2.4250	2.3185	1.0812	4.9027	4.0729	5.8197	5.4059	3.1727		5.3015	3.7582	6.8884	6.2350
H11	2.2661	2.8920	3.5018	4.2550	1.0859	3.3948	2.1964	3.3581	3.7582	5.3015		4.4070	2.6634	4.3594
H12	2.2661	2.8920	4.2550	3.5018	3.3948	1.0859	3.3581	2.1964	5.3015	3.7582	4.4070		4.3594	2.6634
H13	3.3382	4.5995	5.7098	6.0154	2.1858	3.3351	1.0864	2.2667	6.2350	6.8884	2.6634	4.3594		2.7028
H14	3.3382	4.5995	6.0154	5.7098	3.3351	2.1858	2.2667	1.0864	6.8884	6.2350	4.3594	2.6634	2.7028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.466	C1	C2	C4	152.466
C1	C5	C7	107.712	C1	C5	H11	124.820
C1	C6	C8	107.712	C1	C6	H12	124.820
C2	C1	C5	126.666	C2	C1	C6	126.666
C2	C3	C4	62.466	C2	C3	H9	148.882
C2	C4	C3	62.466	C2	C4	H10	148.882
C3	C2	C4	55.069	C3	C4	H10	148.652
C4	C3	H9	148.652	C5	C1	C6	106.668
C5	C7	C8	108.954	C5	C7	H13	126.293
C6	C8	C7	108.954	C6	C8	H14	126.293
C7	C5	H11	127.469	C7	C8	H14	124.753
C8	C6	H12	127.469	C8	C7	H13	124.753

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: CCD/6-31G*

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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All results from a given calculation for C8H6 (Calicene)

using model chemistry: CCD/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)