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	hartrees
Energy at 0K	-47.790722
Energy at 298.15K
HF Energy	-47.099852
Nuclear repulsion energy	143.694305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3168	1.77
2	A₁	3179	3103	30.46
3	A₁	3149	3073	8.63
4	A₁	1762	1720	564.36
5	A₁	1462	1426	47.90
6	A₁	1442	1408	10.39
7	A₁	1381	1348	87.79
8	A₁	1171	1143	45.52
9	A₁	1089	1063	10.31
10	A₁	1005	981	7.15
11	A₁	950	927	1.42
12	A₁	869	849	53.56
13	A₁	466	454	1.59
14	A₂	731	713	0.00
15	A₂	624	609	0.00
16	A₂	493	481	0.00
17	A₂	195	190	0.00
18	A₂	322i	314i	0.00
19	B₁	675	659	7.22
20	B₁	597	582	149.40
21	B₁	512	500	70.40
22	B₁	360	351	0.08
23	B₁	140	136	7.49
24	B₁	368i	359i	7.66
25	B₂	3204	3127	0.85
26	B₂	3166	3090	45.22
27	B₂	3140	3065	0.08
28	B₂	1509	1473	1.82
29	B₂	1328	1296	0.05
30	B₂	1222	1193	0.50
31	B₂	1098	1071	23.09
32	B₂	1090	1064	0.03
33	B₂	886	865	9.32
34	B₂	831	811	1.19
35	B₂	483	471	1.75
36	B₂	142	139	1.40

Atom	y (Å)	z (Å)
C1	0.000	-0.050
C2	0.000	1.325
C3	0.688	2.641
C4	-0.688	2.641
C5	1.200	-0.934
C6	-1.200	-0.934
C7	0.746	-2.259
C8	-0.746	-2.259
H9	1.607	3.219
H10	-1.607	3.219
H11	2.235	-0.584
H12	-2.235	-0.584
H13	1.373	-3.153
H14	-1.373	-3.153

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3743	2.7775	2.7775	1.4905	1.4905	2.3319	2.3319	3.6424	3.6424	2.2976	2.2976	3.3937	3.3937
C2	1.3743		1.4856	1.4856	2.5575	2.5575	3.6605	3.6605	2.4843	2.4843	2.9388	2.9388	4.6836	4.6836
C3	2.7775	1.4856		1.3756	3.6118	4.0430	4.9008	5.1058	1.0858	2.3666	3.5772	4.3525	5.8350	6.1502
C4	2.7775	1.4856	1.3756		4.0430	3.6118	5.1058	4.9008	2.3666	1.0858	4.3525	3.5772	6.1502	5.8350
C5	1.4905	2.5575	3.6118	4.0430		2.3997	1.4008	2.3541	4.1728	5.0126	1.0922	3.4522	2.2261	3.3977
C6	1.4905	2.5575	4.0430	3.6118	2.3997		2.3541	1.4008	5.0126	4.1728	3.4522	1.0922	3.3977	2.2261
C7	2.3319	3.6605	4.9008	5.1058	1.4008	2.3541		1.4917	5.5453	5.9620	2.2409	3.4188	1.0922	2.2997
C8	2.3319	3.6605	5.1058	4.9008	2.3541	1.4008	1.4917		5.9620	5.5453	3.4188	2.2409	2.2997	1.0922
H9	3.6424	2.4843	1.0858	2.3666	4.1728	5.0126	5.5453	5.9620		3.2145	3.8545	5.4058	6.3765	7.0347
H10	3.6424	2.4843	2.3666	1.0858	5.0126	4.1728	5.9620	5.5453	3.2145		5.4058	3.8545	7.0347	6.3765
H11	2.2976	2.9388	3.5772	4.3525	1.0922	3.4522	2.2409	3.4188	3.8545	5.4058		4.4691	2.7098	4.4288
H12	2.2976	2.9388	4.3525	3.5772	3.4522	1.0922	3.4188	2.2409	5.4058	3.8545	4.4691		4.4288	2.7098
H13	3.3937	4.6836	5.8350	6.1502	2.2261	3.3977	1.0922	2.2997	6.3765	7.0347	2.7098	4.4288		2.7458
H14	3.3937	4.6836	6.1502	5.8350	3.3977	2.2261	2.2997	1.0922	7.0347	6.3765	4.4288	2.7098	2.7458

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.420	C1	C2	C4	152.420
C1	C5	C7	107.477	C1	C5	H11	124.933
C1	C6	C8	107.477	C1	C6	H12	124.933
C2	C1	C5	126.390	C2	C1	C6	126.390
C2	C3	C4	62.420	C2	C3	H9	149.715
C2	C4	C3	62.420	C2	C4	H10	149.715
C3	C2	C4	55.160	C3	C4	H10	147.864
C4	C3	H9	147.864	C5	C1	C6	107.221
C5	C7	C8	108.912	C5	C7	H13	126.047
C6	C8	C7	108.912	C6	C8	H14	126.047
C7	C5	H11	127.590	C7	C8	H14	125.040
C8	C6	H12	127.590	C8	C7	H13	125.040

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: MP2/CEP-121G

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-121G

States and conformations

All results from a given calculation for C₈H₆ (Calicene)