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	hartrees
Energy at 0K	-307.104567
Energy at 298.15K	-307.109575
HF Energy	-306.291313
Nuclear repulsion energy	301.651700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3461	3196	13.48
2	A₁	3370	3113	18.40
3	A₁	3345	3090	5.11
4	A₁	1923	1777	731.38
5	A₁	1685	1557	169.08
6	A₁	1610	1487	207.19
7	A₁	1505	1391	156.03
8	A₁	1294	1195	23.43
9	A₁	1150	1062	15.28
10	A₁	1076	994	19.81
11	A₁	1013	936	8.46
12	A₁	932	861	72.61
13	A₁	514	475	0.56
14	A₂	967	894	0.00
15	A₂	940	868	0.00
16	A₂	752	695	0.00
17	A₂	608	561	0.00
18	A₂	228	211	0.00
19	B₁	948	876	0.01
20	B₁	791	731	118.29
21	B₁	751	694	30.08
22	B₁	629	581	5.35
23	B₁	453	418	8.24
24	B₁	132	122	5.56
25	B₂	3420	3159	6.68
26	B₂	3361	3105	30.60
27	B₂	3336	3082	1.02
28	B₂	1714	1583	0.05
29	B₂	1444	1334	0.36
30	B₂	1314	1214	1.94
31	B₂	1216	1123	15.77
32	B₂	1172	1083	7.26
33	B₂	1037	957	5.80
34	B₂	874	808	2.17
35	B₂	525	485	0.98
36	B₂	156	144	1.75

Atom	y (Å)	z (Å)
C1	0.000	-0.042
C2	0.000	1.299
C3	0.657	2.554
C4	-0.657	2.554
C5	1.165	-0.909
C6	-1.165	-0.909
C7	0.727	-2.186
C8	-0.727	-2.186
H9	1.574	3.111
H10	-1.574	3.111
H11	2.187	-0.569
H12	-2.187	-0.569
H13	1.342	-3.071
H14	-1.342	-3.071

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3408	2.6782	2.6782	1.4524	1.4524	2.2639	2.2639	3.5238	3.5238	2.2498	2.2498	3.3128	3.3128
C2	1.3408		1.4171	1.4171	2.4965	2.4965	3.5599	3.5599	2.4000	2.4000	2.8763	2.8763	4.5710	4.5710
C3	2.6782	1.4171		1.3144	3.5005	3.9136	4.7409	4.9383	1.0723	2.2994	3.4780	4.2245	5.6666	5.9698
C4	2.6782	1.4171	1.3144		3.9136	3.5005	4.9383	4.7409	2.2994	1.0723	4.2245	3.4780	5.9698	5.6666
C5	1.4524	2.4965	3.5005	3.9136		2.3302	1.3500	2.2826	4.0406	4.8643	1.0772	3.3695	2.1688	3.3104
C6	1.4524	2.4965	3.9136	3.5005	2.3302		2.2826	1.3500	4.8643	4.0406	3.3695	1.0772	3.3104	2.1688
C7	2.2639	3.5599	4.7409	4.9383	1.3500	2.2826		1.4539	5.3641	5.7749	2.1787	3.3327	1.0775	2.2503
C8	2.2639	3.5599	4.9383	4.7409	2.2826	1.3500	1.4539		5.7749	5.3641	3.3327	2.1787	2.2503	1.0775
H9	3.5238	2.4000	1.0723	2.2994	4.0406	4.8643	5.3641	5.7749		3.1477	3.7307	5.2619	6.1858	6.8347
H10	3.5238	2.4000	2.2994	1.0723	4.8643	4.0406	5.7749	5.3641	3.1477		5.2619	3.7307	6.8347	6.1858
H11	2.2498	2.8763	3.4780	4.2245	1.0772	3.3695	2.1787	3.3327	3.7307	5.2619		4.3744	2.6405	4.3260
H12	2.2498	2.8763	4.2245	3.4780	3.3695	1.0772	3.3327	2.1787	5.2619	3.7307	4.3744		4.3260	2.6405
H13	3.3128	4.5710	5.6666	5.9698	2.1688	3.3104	1.0775	2.2503	6.1858	6.8347	2.6405	4.3260		2.6842
H14	3.3128	4.5710	5.9698	5.6666	3.3104	2.1688	2.2503	1.0775	6.8347	6.1858	4.3260	2.6405	2.6842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.369	C1	C2	C4	152.369
C1	C5	C7	107.721	C1	C5	H11	124.940
C1	C6	C8	107.721	C1	C6	H12	124.940
C2	C1	C5	126.660	C2	C1	C6	126.660
C2	C3	C4	62.369	C2	C3	H9	148.892
C2	C4	C3	62.369	C2	C4	H10	148.892
C3	C2	C4	55.263	C3	C4	H10	148.740
C4	C3	H9	148.740	C5	C1	C6	106.680
C5	C7	C8	108.939	C5	C7	H13	126.248
C6	C8	C7	108.939	C6	C8	H14	126.248
C7	C5	H11	127.339	C7	C8	H14	124.813
C8	C6	H12	127.339	C8	C7	H13	124.813

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: CID/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: CID/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)