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	hartrees
Energy at 0K	-304.006644
Energy at 298.15K	-304.011058
HF Energy	-303.836651
Nuclear repulsion energy	295.454058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3576	3576	62.14
2	A₁	3543	3543	0.04
3	A₁	3512	3512	16.33
4	A₁	1976	1976	385.62
5	A₁	1670	1670	102.86
6	A₁	1631	1631	135.61
7	A₁	1521	1521	72.53
8	A₁	1297	1297	0.04
9	A₁	1162	1162	7.97
10	A₁	1078	1078	19.34
11	A₁	1017	1017	0.29
12	A₁	926	926	54.14
13	A₁	507	507	0.74
14	A₂	984	984	0.00
15	A₂	942	942	0.00
16	A₂	790	790	0.00
17	A₂	610	610	0.00
18	A₂	232	232	0.00
19	B₁	986	986	0.00
20	B₁	810	810	22.23
21	B₁	731	731	38.32
22	B₁	636	636	1.88
23	B₁	422	422	0.93
24	B₁	137	137	2.96
25	B₂	3533	3533	1.47
26	B₂	3516	3516	65.68
27	B₂	3502	3502	2.83
28	B₂	1726	1726	0.01
29	B₂	1438	1438	0.15
30	B₂	1303	1303	0.30
31	B₂	1218	1218	22.15
32	B₂	1179	1179	0.47
33	B₂	990	990	0.66
34	B₂	873	873	1.36
35	B₂	523	523	0.21
36	B₂	150	150	1.01

Atom	y (Å)	z (Å)
C1	0.000	-0.042
C2	0.000	1.314
C3	0.673	2.617
C4	-0.673	2.617
C5	1.188	-0.937
C6	-1.188	-0.937
C7	0.742	-2.229
C8	-0.742	-2.229
H9	1.601	3.197
H10	-1.601	3.197
H11	2.225	-0.588
H12	-2.225	-0.588
H13	1.360	-3.132
H14	-1.360	-3.132

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3552	2.7423	2.7423	1.4878	1.4878	2.3093	2.3093	3.6126	3.6126	2.2909	2.2909	3.3767	3.3767
C2	1.3552		1.4667	1.4667	2.5451	2.5451	3.6190	3.6190	2.4719	2.4719	2.9266	2.9266	4.6493	4.6493
C3	2.7423	1.4667		1.3457	3.5912	4.0118	4.8459	5.0477	1.0946	2.3470	3.5607	4.3205	5.7901	6.0980
C4	2.7423	1.4667	1.3457		4.0118	3.5912	5.0477	4.8459	2.3470	1.0946	4.3205	3.5607	6.0980	5.7901
C5	1.4878	2.5451	3.5912	4.0118		2.3762	1.3663	2.3221	4.1544	4.9870	1.0940	3.4308	2.2018	3.3632
C6	1.4878	2.5451	4.0118	3.5912	2.3762		2.3221	1.3663	4.9870	4.1544	3.4308	1.0940	3.3632	2.2018
C7	2.3093	3.6190	4.8459	5.0477	1.3663	2.3221		1.4836	5.4929	5.9096	2.2117	3.3901	1.0949	2.2878
C8	2.3093	3.6190	5.0477	4.8459	2.3221	1.3663	1.4836		5.9096	5.4929	3.3901	2.2117	2.2878	1.0949
H9	3.6126	2.4719	1.0946	2.3470	4.1544	4.9870	5.4929	5.9096		3.2027	3.8355	5.3816	6.3336	6.9875
H10	3.6126	2.4719	2.3470	1.0946	4.9870	4.1544	5.9096	5.4929	3.2027		5.3816	3.8355	6.9875	6.3336
H11	2.2909	2.9266	3.5607	4.3205	1.0940	3.4308	2.2117	3.3901	3.8355	5.3816		4.4496	2.6875	4.3961
H12	2.2909	2.9266	4.3205	3.5607	3.4308	1.0940	3.3901	2.2117	5.3816	3.8355	4.4496		4.3961	2.6875
H13	3.3767	4.6493	5.7901	6.0980	2.2018	3.3632	1.0949	2.2878	6.3336	6.9875	2.6875	4.3961		2.7199
H14	3.3767	4.6493	6.0980	5.7901	3.3632	2.2018	2.2878	1.0949	6.9875	6.3336	4.3961	2.6875	2.7199

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.693	C1	C2	C4	152.693
C1	C5	C7	107.942	C1	C5	H11	124.367
C1	C6	C8	107.942	C1	C6	H12	124.367
C2	C1	C5	127.008	C2	C1	C6	127.008
C2	C3	C4	62.693	C2	C3	H9	149.289
C2	C4	C3	62.693	C2	C4	H10	149.289
C3	C2	C4	54.614	C3	C4	H10	148.018
C4	C3	H9	148.018	C5	C1	C6	105.984
C5	C7	C8	109.066	C5	C7	H13	126.561
C6	C8	C7	109.066	C6	C8	H14	126.561
C7	C5	H11	127.692	C7	C8	H14	124.373
C8	C6	H12	127.692	C8	C7	H13	124.373

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: B2PLYP=FULL/STO-3G

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: B2PLYP=FULL/STO-3G

States and conformations

All results from a given calculation for C₈H₆ (Calicene)