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	hartrees
Energy at 0K	-305.337763
Energy at 298.15K	-305.342140
HF Energy	-304.545528
Nuclear repulsion energy	295.047726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3288	3218
2	A₁	3211	3143
3	A₁	3181	3114
4	A₁	1773	1736
5	A₁	1501	1469
6	A₁	1464	1433
7	A₁	1381	1352
8	A₁	1172	1147
9	A₁	1101	1078
10	A₁	972	951
11	A₁	924	904
12	A₁	873	855
13	A₁	463	453
14	A₂	831	813
15	A₂	822	804
16	A₂	668	653
17	A₂	566	554
18	A₂	215	210
19	B₁	851	833
20	B₁	696	682
21	B₁	606	593
22	B₁	575	563
23	B₁	357	349
24	B₁	122	119
25	B₂	3247	3178
26	B₂	3198	3130
27	B₂	3174	3107
28	B₂	1540	1508
29	B₂	1332	1304
30	B₂	1178	1153
31	B₂	1116	1092
32	B₂	1108	1085
33	B₂	863	844
34	B₂	848	830
35	B₂	475	465
36	B₂	147	144

Atom	y (Å)	z (Å)
C1	0.000	-0.038
C2	0.000	1.306
C3	0.674	2.621
C4	-0.674	2.621
C5	1.192	-0.933
C6	-1.192	-0.933
C7	0.747	-2.234
C8	-0.747	-2.234
H9	1.593	3.187
H10	-1.593	3.187
H11	2.221	-0.583
H12	-2.221	-0.583
H13	1.363	-3.130
H14	-1.363	-3.130

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3443	2.7431	2.7431	1.4906	1.4906	2.3199	2.3199	3.5967	3.5967	2.2874	2.2874	3.3792	3.3792
C2	1.3443		1.4775	1.4775	2.5368	2.5368	3.6185	3.6185	2.4644	2.4644	2.9164	2.9164	4.6410	4.6410
C3	2.7431	1.4775		1.3483	3.5915	4.0141	4.8557	5.0590	1.0788	2.3364	3.5582	4.3188	5.7921	6.1012
C4	2.7431	1.4775	1.3483		4.0141	3.5915	5.0590	4.8557	2.3364	1.0788	4.3188	3.5582	6.1012	5.7921
C5	1.4906	2.5368	3.5915	4.0141		2.3838	1.3750	2.3354	4.1393	4.9727	1.0873	3.4313	2.2037	3.3697
C6	1.4906	2.5368	4.0141	3.5915	2.3838		2.3354	1.3750	4.9727	4.1393	3.4313	1.0873	3.3697	2.2037
C7	2.3199	3.6185	4.8557	5.0590	1.3750	2.3354		1.4948	5.4865	5.9045	2.2133	3.3970	1.0870	2.2927
C8	2.3199	3.6185	5.0590	4.8557	2.3354	1.3750	1.4948		5.9045	5.4865	3.3970	2.2133	2.2927	1.0870
H9	3.5967	2.4644	1.0788	2.3364	4.1393	4.9727	5.4865	5.9045		3.1853	3.8222	5.3630	6.3211	6.9742
H10	3.5967	2.4644	2.3364	1.0788	4.9727	4.1393	5.9045	5.4865	3.1853		5.3630	3.8222	6.9742	6.3211
H11	2.2874	2.9164	3.5582	4.3188	1.0873	3.4313	2.2133	3.3970	3.8222	5.3630		4.4429	2.6876	4.3971
H12	2.2874	2.9164	4.3188	3.5582	3.4313	1.0873	3.3970	2.2133	5.3630	3.8222	4.4429		4.3971	2.6876
H13	3.3792	4.6410	5.7921	6.1012	2.2037	3.3697	1.0870	2.2927	6.3211	6.9742	2.6876	4.3971		2.7260
H14	3.3792	4.6410	6.1012	5.7921	3.3697	2.2037	2.2927	1.0870	6.9742	6.3211	4.3971	2.6876	2.7260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.851	C1	C2	C4	152.851
C1	C5	C7	108.042	C1	C5	H11	124.332
C1	C6	C8	108.042	C1	C6	H12	124.332
C2	C1	C5	126.903	C2	C1	C6	126.903
C2	C3	C4	62.851	C2	C3	H9	148.786
C2	C4	C3	62.851	C2	C4	H10	148.786
C3	C2	C4	54.298	C3	C4	H10	148.363
C4	C3	H9	148.363	C5	C1	C6	106.193
C5	C7	C8	108.862	C5	C7	H13	126.644
C6	C8	C7	108.862	C6	C8	H14	126.644
C7	C5	H11	127.626	C7	C8	H14	124.494
C8	C6	H12	127.626	C8	C7	H13	124.494

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: MP4=FULL/3-21G

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: MP4=FULL/3-21G

States and conformations

All results from a given calculation for C₈H₆ (Calicene)