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	hartrees
Energy at 0K	-308.258132
Energy at 298.15K	-308.262997
HF Energy	-308.258132
Nuclear repulsion energy	300.577429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3313	3313	21.78
2	A₁	3255	3255	9.19
3	A₁	3231	3231	1.51
4	A₁	1844	1844	603.59
5	A₁	1604	1604	149.06
6	A₁	1516	1516	147.31
7	A₁	1413	1413	124.91
8	A₁	1235	1235	18.05
9	A₁	1075	1075	14.34
10	A₁	1024	1024	16.12
11	A₁	953	953	18.77
12	A₁	892	892	45.00
13	A₁	493	493	0.15
14	A₂	958	958	0.00
15	A₂	948	948	0.00
16	A₂	726	726	0.00
17	A₂	598	598	0.00
18	A₂	216	216	0.00
19	B₁	926	926	0.15
20	B₁	777	777	79.50
21	B₁	754	754	70.54
22	B₁	631	631	9.65
23	B₁	447	447	9.96
24	B₁	133	133	6.55
25	B₂	3272	3272	11.61
26	B₂	3245	3245	16.48
27	B₂	3224	3224	0.15
28	B₂	1613	1613	0.29
29	B₂	1358	1358	0.47
30	B₂	1233	1233	2.51
31	B₂	1140	1140	12.54
32	B₂	1099	1099	10.24
33	B₂	967	967	8.82
34	B₂	836	836	1.58
35	B₂	494	494	0.94
36	B₂	143	143	1.82

Atom	y (Å)	z (Å)
C1	0.000	-0.045
C2	0.000	1.302
C3	0.660	2.562
C4	-0.660	2.562
C5	1.170	-0.910
C6	-1.170	-0.910
C7	0.728	-2.194
C8	-0.728	-2.194
H9	1.579	3.126
H10	-1.579	3.126
H11	2.194	-0.565
H12	-2.194	-0.565
H13	1.347	-3.081
H14	-1.347	-3.081

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3473	2.6899	2.6899	1.4546	1.4546	2.2693	2.2693	3.5419	3.5419	2.2548	2.2548	3.3212	3.3212
C2	1.3473		1.4228	1.4228	2.5023	2.5023	3.5716	3.5716	2.4118	2.4118	2.8813	2.8813	4.5855	4.5855
C3	2.6899	1.4228		1.3210	3.5094	3.9251	4.7573	4.9553	1.0771	2.3089	3.4836	4.2346	5.6850	5.9898
C4	2.6899	1.4228	1.3210		3.9251	3.5094	4.9553	4.7573	2.3089	1.0771	4.2346	3.4836	5.9898	5.6850
C5	1.4546	2.5023	3.5094	3.9251		2.3392	1.3584	2.2914	4.0562	4.8824	1.0806	3.3811	2.1784	3.3235
C6	1.4546	2.5023	3.9251	3.5094	2.3392		2.2914	1.3584	4.8824	4.0562	3.3811	1.0806	3.3235	2.1784
C7	2.2693	3.5716	4.7573	4.9553	1.3584	2.2914		1.4557	5.3876	5.7985	2.1915	3.3452	1.0812	2.2561
C8	2.2693	3.5716	4.9553	4.7573	2.2914	1.3584	1.4557		5.7985	5.3876	3.3452	2.1915	2.2561	1.0812
H9	3.5419	2.4118	1.0771	2.3089	4.0562	4.8824	5.3876	5.7985		3.1573	3.7420	5.2779	6.2110	6.8615
H10	3.5419	2.4118	2.3089	1.0771	4.8824	4.0562	5.7985	5.3876	3.1573		5.2779	3.7420	6.8615	6.2110
H11	2.2548	2.8813	3.4836	4.2346	1.0806	3.3811	2.1915	3.3452	3.7420	5.2779		4.3878	2.6543	4.3433
H12	2.2548	2.8813	4.2346	3.4836	3.3811	1.0806	3.3452	2.1915	5.2779	3.7420	4.3878		4.3433	2.6543
H13	3.3212	4.5855	5.6850	5.9898	2.1784	3.3235	1.0812	2.2561	6.2110	6.8615	2.6543	4.3433		2.6935
H14	3.3212	4.5855	5.9898	5.6850	3.3235	2.1784	2.2561	1.0812	6.8615	6.2110	4.3433	2.6543	2.6935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.341	C1	C2	C4	152.341
C1	C5	C7	107.502	C1	C5	H11	124.938
C1	C6	C8	107.502	C1	C6	H12	124.938
C2	C1	C5	126.479	C2	C1	C6	126.479
C2	C3	C4	62.341	C2	C3	H9	149.183
C2	C4	C3	62.341	C2	C4	H10	149.183
C3	C2	C4	55.319	C3	C4	H10	148.476
C4	C3	H9	148.476	C5	C1	C6	107.042
C5	C7	C8	108.977	C5	C7	H13	126.107
C6	C8	C7	108.977	C6	C8	H14	126.107
C7	C5	H11	127.559	C7	C8	H14	124.916
C8	C6	H12	127.559	C8	C7	H13	124.916

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: M06-2X/6-311G**

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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Number	Element	Mulliken
1	C	-0.181
2	C	0.087
3	C	-0.051
4	C	-0.051
5	C	-0.111
6	C	-0.111
7	C	-0.153
8	C	-0.153
9	H	0.146
10	H	0.146
11	H	0.106
12	H	0.106
13	H	0.109
14	H	0.109

<r²>	268.563
(<r²>)^1/2	16.388

All results from a given calculation for C8H6 (Calicene)

using model chemistry: M06-2X/6-311G**

States and conformations

All results from a given calculation for C₈H₆ (Calicene)