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	hartrees
Energy at 0K	-307.512934
Energy at 298.15K	-307.517677
HF Energy	-306.322145
Nuclear repulsion energy	300.226972

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3357	3170	16.55
2	A₁	3289	3107	8.06
3	A₁	3267	3085	2.19
4	A₁	1854	1751	542.52
5	A₁	1569	1482	57.50
6	A₁	1495	1412	36.39
7	A₁	1414	1336	95.96
8	A₁	1226	1158	28.25
9	A₁	1087	1027	12.80
10	A₁	1043	985	9.54
11	A₁	966	913	7.93
12	A₁	887	838	36.51
13	A₁	488	461	0.21
14	A₂	920	869	0.00
15	A₂	878	829	0.00
16	A₂	691	652	0.00
17	A₂	581	549	0.00
18	A₂	213	202	0.00
19	B₁	864	816	0.38
20	B₁	761	719	72.06
21	B₁	733	692	39.54
22	B₁	627	592	2.10
23	B₁	440	415	7.37
24	B₁	130	123	5.36
25	B₂	3317	3133	10.27
26	B₂	3282	3100	12.69
27	B₂	3257	3077	1.49
28	B₂	1565	1478	0.42
29	B₂	1358	1283	0.02
30	B₂	1237	1169	0.49
31	B₂	1122	1059	11.79
32	B₂	1099	1038	8.38
33	B₂	954	901	7.83
34	B₂	825	779	1.26
35	B₂	500	472	1.26
36	B₂	143	135	1.54

Atom	y (Å)	z (Å)
C1	0.000	-0.048
C2	0.000	1.300
C3	0.666	2.563
C4	-0.666	2.563
C5	1.170	-0.904
C6	-1.170	-0.904
C7	0.725	-2.199
C8	-0.725	-2.199
H9	1.583	3.126
H10	-1.583	3.126
H11	2.193	-0.556
H12	-2.193	-0.556
H13	1.344	-3.085
H14	-1.344	-3.085

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3477	2.6948	2.6948	1.4499	1.4499	2.2694	2.2694	3.5471	3.5471	2.2512	2.2512	3.3212	3.3212
C2	1.3477		1.4283	1.4283	2.4952	2.4952	3.5726	3.5726	2.4172	2.4172	2.8727	2.8727	4.5862	4.5862
C3	2.6948	1.4283		1.3323	3.5035	3.9234	4.7621	4.9607	1.0762	2.3189	3.4725	4.2311	5.6887	5.9953
C4	2.6948	1.4283	1.3323		3.9234	3.5035	4.9607	4.7621	2.3189	1.0762	4.2311	3.4725	5.9953	5.6887
C5	1.4499	2.4952	3.5035	3.9234		2.3406	1.3692	2.2950	4.0512	4.8810	1.0807	3.3815	2.1880	3.3287
C6	1.4499	2.4952	3.9234	3.5035	2.3406		2.2950	1.3692	4.8810	4.0512	3.3815	1.0807	3.3287	2.1880
C7	2.2694	3.5726	4.7621	4.9607	1.3692	2.2950		1.4495	5.3935	5.8035	2.2037	3.3487	1.0815	2.2509
C8	2.2694	3.5726	4.9607	4.7621	2.2950	1.3692	1.4495		5.8035	5.3935	3.3487	2.2037	2.2509	1.0815
H9	3.5471	2.4172	1.0762	2.3189	4.0512	4.8810	5.3935	5.8035		3.1666	3.7319	5.2742	6.2157	6.8665
H10	3.5471	2.4172	2.3189	1.0762	4.8810	4.0512	5.8035	5.3935	3.1666		5.2742	3.7319	6.8665	6.2157
H11	2.2512	2.8727	3.4725	4.2311	1.0807	3.3815	2.2037	3.3487	3.7319	5.2742		4.3864	2.6681	4.3488
H12	2.2512	2.8727	4.2311	3.4725	3.3815	1.0807	3.3487	2.2037	5.2742	3.7319	4.3864		4.3488	2.6681
H13	3.3212	4.5862	5.6887	5.9953	2.1880	3.3287	1.0815	2.2509	6.2157	6.8665	2.6681	4.3488		2.6886
H14	3.3212	4.5862	5.9953	5.6887	3.3287	2.1880	2.2509	1.0815	6.8665	6.2157	4.3488	2.6681	2.6886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.198	C1	C2	C4	152.198
C1	C5	C7	107.191	C1	C5	H11	125.009
C1	C6	C8	107.191	C1	C6	H12	125.009
C2	C1	C5	126.182	C2	C1	C6	126.182
C2	C3	C4	62.198	C2	C3	H9	149.348
C2	C4	C3	62.198	C2	C4	H10	149.348
C3	C2	C4	55.604	C3	C4	H10	148.454
C4	C3	H9	148.454	C5	C1	C6	107.636
C5	C7	C8	108.991	C5	C7	H13	126.056
C6	C8	C7	108.991	C6	C8	H14	126.056
C7	C5	H11	127.800	C7	C8	H14	124.953
C8	C6	H12	127.800	C8	C7	H13	124.953

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₈H₆ (Calicene)