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	hartrees
Energy at 0K	-307.426294
Energy at 298.15K	-307.430698
HF Energy	-306.287183
Nuclear repulsion energy	298.566078

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3313	3185
2	A₁	3235	3111
3	A₁	3212	3089
4	A₁	1837	1767
5	A₁	1576	1515
6	A₁	1517	1459
7	A₁	1427	1373
8	A₁	1220	1173
9	A₁	1100	1058
10	A₁	1033	993
11	A₁	962	925
12	A₁	887	853
13	A₁	485	466
14	A₂	851	818
15	A₂	802	772
16	A₂	659	633
17	A₂	546	525
18	A₂	214	205
19	B₁	829	798
20	B₁	707	680
21	B₁	633	609
22	B₁	561	539
23	B₁	376	362
24	B₁	115	111
25	B₂	3275	3149
26	B₂	3227	3103
27	B₂	3203	3080
28	B₂	1591	1530
29	B₂	1362	1310
30	B₂	1245	1198
31	B₂	1119	1076
32	B₂	1111	1069
33	B₂	940	904
34	B₂	831	799
35	B₂	493	474
36	B₂	143	137

Atom	y (Å)	z (Å)
C1	0.000	-0.046
C2	0.000	1.306
C3	0.668	2.581
C4	-0.668	2.581
C5	1.175	-0.914
C6	-1.175	-0.914
C7	0.731	-2.210
C8	-0.731	-2.210
H9	1.591	3.148
H10	-1.591	3.148
H11	2.206	-0.565
H12	-2.206	-0.565
H13	1.353	-3.103
H14	-1.353	-3.103

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3522	2.7106	2.7106	1.4611	1.4611	2.2839	2.2839	3.5684	3.5684	2.2660	2.2660	3.3430	3.3430
C2	1.3522		1.4391	1.4391	2.5123	2.5123	3.5912	3.5912	2.4338	2.4338	2.8927	2.8927	4.6121	4.6121
C3	2.7106	1.4391		1.3350	3.5320	3.9513	4.7913	4.9908	1.0836	2.3285	3.5022	4.2609	5.7253	6.0325
C4	2.7106	1.4391	1.3350		3.9513	3.5320	4.9908	4.7913	2.3285	1.0836	4.2609	3.5022	6.0325	5.7253
C5	1.4611	2.5123	3.5320	3.9513		2.3503	1.3697	2.3045	4.0836	4.9147	1.0880	3.3988	2.1960	3.3439
C6	1.4611	2.5123	3.9513	3.5320	2.3503		2.3045	1.3697	4.9147	4.0836	3.3988	1.0880	3.3439	2.1960
C7	2.2839	3.5912	4.7913	4.9908	1.3697	2.3045		1.4614	5.4266	5.8393	2.2091	3.3656	1.0885	2.2669
C8	2.2839	3.5912	4.9908	4.7913	2.3045	1.3697	1.4614		5.8393	5.4266	3.3656	2.2091	2.2669	1.0885
H9	3.5684	2.4338	1.0836	2.3285	4.0836	4.9147	5.4266	5.8393		3.1818	3.7639	5.3107	6.2557	6.9096
H10	3.5684	2.4338	2.3285	1.0836	4.9147	4.0836	5.8393	5.4266	3.1818		5.3107	3.7639	6.9096	6.2557
H11	2.2660	2.8927	3.5022	4.2609	1.0880	3.3988	2.2091	3.3656	3.7639	5.3107		4.4114	2.6772	4.3707
H12	2.2660	2.8927	4.2609	3.5022	3.3988	1.0880	3.3656	2.2091	5.3107	3.7639	4.4114		4.3707	2.6772
H13	3.3430	4.6121	5.7253	6.0325	2.1960	3.3439	1.0885	2.2669	6.2557	6.9096	2.6772	4.3707		2.7056
H14	3.3430	4.6121	6.0325	5.7253	3.3439	2.1960	2.2669	1.0885	6.9096	6.2557	4.3707	2.6772	2.7056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.364	C1	C2	C4	152.364
C1	C5	C7	107.523	C1	C5	H11	124.833
C1	C6	C8	107.523	C1	C6	H12	124.833
C2	C1	C5	126.458	C2	C1	C6	126.458
C2	C3	C4	62.364	C2	C3	H9	149.189
C2	C4	C3	62.364	C2	C4	H10	149.189
C3	C2	C4	55.273	C3	C4	H10	148.447
C4	C3	H9	148.447	C5	C1	C6	107.083
C5	C7	C8	108.935	C5	C7	H13	126.206
C6	C8	C7	108.935	C6	C8	H14	126.206
C7	C5	H11	127.644	C7	C8	H14	124.858
C8	C6	H12	127.644	C8	C7	H13	124.858

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: MP4=FULL/6-31G*

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: MP4=FULL/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)