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	hartrees
Energy at 0K	-47.701728
Energy at 298.15K	-47.706095
HF Energy	-47.072812
Nuclear repulsion energy	142.383053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3293	3182	1.78
2	A₁	3221	3112	28.53
3	A₁	3189	3081	8.46
4	A₁	1789	1728	537.22
5	A₁	1475	1425	53.94
6	A₁	1451	1402	10.98
7	A₁	1379	1333	72.33
8	A₁	1171	1132	40.22
9	A₁	1087	1051	8.51
10	A₁	1009	975	7.46
11	A₁	944	912	4.91
12	A₁	865	836	48.52
13	A₁	465	449	1.65
14	A₂	826	798	0.00
15	A₂	801	774	0.00
16	A₂	673	651	0.00
17	A₂	564	545	0.00
18	A₂	202	196	0.00
19	B₁	830	802	0.12
20	B₁	714	690	232.92
21	B₁	637	615	47.62
22	B₁	570	550	6.18
23	B₁	366	354	11.46
24	B₁	144	139	8.01
25	B₂	3253	3143	1.02
26	B₂	3206	3098	36.74
27	B₂	3176	3069	1.00
28	B₂	1518	1467	1.77
29	B₂	1331	1287	0.19
30	B₂	1227	1186	0.44
31	B₂	1092	1056	20.00
32	B₂	1077	1041	2.51
33	B₂	880	850	13.49
34	B₂	823	795	1.16
35	B₂	469	454	2.00
36	B₂	139	134	1.42

Atom	y (Å)	z (Å)
C1	0.000	-0.054
C2	0.000	1.339
C3	0.699	2.667
C4	-0.699	2.667
C5	1.210	-0.942
C6	-1.210	-0.942
C7	0.751	-2.281
C8	-0.751	-2.281
H9	1.624	3.246
H10	-1.624	3.246
H11	2.249	-0.589
H12	-2.249	-0.589
H13	1.380	-3.180
H14	-1.380	-3.180

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3926	2.8098	2.8098	1.5009	1.5009	2.3502	2.3502	3.6776	3.6776	2.3119	2.3119	3.4173	3.4173
C2	1.3926		1.5016	1.5016	2.5815	2.5815	3.6966	3.6966	2.5048	2.5048	2.9623	2.9623	4.7248	4.7248
C3	2.8098	1.5016		1.3987	3.6451	4.0832	4.9486	5.1565	1.0906	2.3942	3.6066	4.3931	5.8871	6.2064
C4	2.8098	1.5016	1.3987		4.0832	3.6451	5.1565	4.9486	2.3942	1.0906	4.3931	3.6066	6.2064	5.8871
C5	1.5009	2.5815	3.6451	4.0832		2.4206	1.4158	2.3750	4.2076	5.0563	1.0969	3.4773	2.2450	3.4237
C6	1.5009	2.5815	4.0832	3.6451	2.4206		2.3750	1.4158	5.0563	4.2076	3.4773	1.0969	3.4237	2.2450
C7	2.3502	3.6966	4.9486	5.1565	1.4158	2.3750		1.5022	5.5950	6.0152	2.2596	3.4443	1.0975	2.3133
C8	2.3502	3.6966	5.1565	4.9486	2.3750	1.4158	1.5022		6.0152	5.5950	3.4443	2.2596	2.3133	1.0975
H9	3.6776	2.5048	1.0906	2.3942	4.2076	5.0563	5.5950	6.0152		3.2481	3.8854	5.4504	6.4304	7.0934
H10	3.6776	2.5048	2.3942	1.0906	5.0563	4.2076	6.0152	5.5950	3.2481		5.4504	3.8854	7.0934	6.4304
H11	2.3119	2.9623	3.6066	4.3931	1.0969	3.4773	2.2596	3.4443	3.8854	5.4504		4.4982	2.7328	4.4593
H12	2.3119	2.9623	4.3931	3.6066	3.4773	1.0969	3.4443	2.2596	5.4504	3.8854	4.4982		4.4593	2.7328
H13	3.4173	4.7248	5.8871	6.2064	2.2450	3.4237	1.0975	2.3133	6.4304	7.0934	2.7328	4.4593		2.7604
H14	3.4173	4.7248	6.2064	5.8871	3.4237	2.2450	2.3133	1.0975	7.0934	6.4304	4.4593	2.7328	2.7604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.243	C1	C2	C4	152.243
C1	C5	C7	107.331	C1	C5	H11	125.003
C1	C6	C8	107.331	C1	C6	H12	125.003
C2	C1	C5	126.257	C2	C1	C6	126.257
C2	C3	C4	62.243	C2	C3	H9	149.770
C2	C4	C3	62.243	C2	C4	H10	149.770
C3	C2	C4	55.513	C3	C4	H10	147.987
C4	C3	H9	147.987	C5	C1	C6	107.486
C5	C7	C8	108.926	C5	C7	H13	126.100
C6	C8	C7	108.926	C6	C8	H14	126.100
C7	C5	H11	127.666	C7	C8	H14	124.974
C8	C6	H12	127.666	C8	C7	H13	124.974

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: MP2/CEP-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: MP2/CEP-31G

States and conformations

All results from a given calculation for C₈H₆ (Calicene)