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	hartrees
Energy at 0K	-307.945874
Energy at 298.15K	-307.950647
HF Energy	-307.945874
Nuclear repulsion energy	300.280733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3343	3177	8.22
2	A₁	3274	3111	12.97
3	A₁	3251	3089	9.09
4	A₁	1858	1766	533.56
5	A₁	1619	1539	127.34
6	A₁	1532	1456	93.34
7	A₁	1438	1367	99.90
8	A₁	1245	1183	21.83
9	A₁	1092	1038	11.30
10	A₁	1045	993	9.53
11	A₁	961	913	14.92
12	A₁	895	850	36.50
13	A₁	495	470	0.03
14	A₂	926	880	0.00
15	A₂	913	868	0.00
16	A₂	705	670	0.00
17	A₂	595	566	0.00
18	A₂	213	202	0.00
19	B₁	893	848	0.00
20	B₁	766	728	64.65
21	B₁	733	697	64.86
22	B₁	635	604	3.75
23	B₁	441	419	8.29
24	B₁	136	129	5.62
25	B₂	3303	3139	4.03
26	B₂	3267	3104	25.07
27	B₂	3240	3079	2.56
28	B₂	1621	1540	0.25
29	B₂	1371	1303	0.42
30	B₂	1247	1185	1.70
31	B₂	1136	1080	14.81
32	B₂	1111	1056	8.64
33	B₂	961	914	7.14
34	B₂	833	792	1.76
35	B₂	499	474	0.93
36	B₂	146	139	1.82

Atom	y (Å)	z (Å)
C1	0.000	-0.047
C2	0.000	1.304
C3	0.662	2.565
C4	-0.662	2.565
C5	1.169	-0.909
C6	-1.169	-0.909
C7	0.725	-2.198
C8	-0.725	-2.198
H9	1.583	3.131
H10	-1.583	3.131
H11	2.196	-0.564
H12	-2.196	-0.564
H13	1.346	-3.087
H14	-1.346	-3.087

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3511	2.6949	2.6949	1.4525	1.4525	2.2696	2.2696	3.5505	3.5505	2.2561	2.2561	3.3249	3.3249
C2	1.3511		1.4245	1.4245	2.5030	2.5030	3.5760	3.5760	2.4174	2.4174	2.8830	2.8830	4.5930	4.5930
C3	2.6949	1.4245		1.3244	3.5113	3.9275	4.7633	4.9609	1.0807	2.3154	3.4849	4.2381	5.6938	5.9987
C4	2.6949	1.4245	1.3244		3.9275	3.5113	4.9609	4.7633	2.3154	1.0807	4.2381	3.4849	5.9987	5.6938
C5	1.4525	2.5030	3.5113	3.9275		2.3378	1.3626	2.2909	4.0614	4.8884	1.0837	3.3826	2.1853	3.3269
C6	1.4525	2.5030	3.9275	3.5113	2.3378		2.2909	1.3626	4.8884	4.0614	3.3826	1.0837	3.3269	2.1853
C7	2.2696	3.5760	4.7633	4.9609	1.3626	2.2909		1.4507	5.3972	5.8072	2.1982	3.3472	1.0847	2.2542
C8	2.2696	3.5760	4.9609	4.7633	2.2909	1.3626	1.4507		5.8072	5.3972	3.3472	2.1982	2.2542	1.0847
H9	3.5505	2.4174	1.0807	2.3154	4.0614	4.8884	5.3972	5.8072		3.1660	3.7454	5.2852	6.2228	6.8736
H10	3.5505	2.4174	2.3154	1.0807	4.8884	4.0614	5.8072	5.3972	3.1660		5.2852	3.7454	6.8736	6.2228
H11	2.2561	2.8830	3.4849	4.2381	1.0837	3.3826	2.1982	3.3472	3.7454	5.2852		4.3922	2.6628	4.3489
H12	2.2561	2.8830	4.2381	3.4849	3.3826	1.0837	3.3472	2.1982	5.2852	3.7454	4.3922		4.3489	2.6628
H13	3.3249	4.5930	5.6938	5.9987	2.1853	3.3269	1.0847	2.2542	6.2228	6.8736	2.6628	4.3489		2.6918
H14	3.3249	4.5930	5.9987	5.6938	3.3269	2.1853	2.2542	1.0847	6.8736	6.2228	4.3489	2.6628	2.6918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.300	C1	C2	C4	152.300
C1	C5	C7	107.417	C1	C5	H11	125.004
C1	C6	C8	107.417	C1	C6	H12	125.004
C2	C1	C5	126.413	C2	C1	C6	126.413
C2	C3	C4	62.300	C2	C3	H9	149.265
C2	C4	C3	62.300	C2	C4	H10	149.265
C3	C2	C4	55.400	C3	C4	H10	148.435
C4	C3	H9	148.435	C5	C1	C6	107.173
C5	C7	C8	108.996	C5	C7	H13	126.108
C6	C8	C7	108.996	C6	C8	H14	126.108
C7	C5	H11	127.579	C7	C8	H14	124.895
C8	C6	H12	127.579	C8	C7	H13	124.895

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	-0.066
2	C	0.098
3	C	-0.145
4	C	-0.145
5	C	-0.176
6	C	-0.176
7	C	-0.203
8	C	-0.203
9	H	0.215
10	H	0.215
11	H	0.144
12	H	0.144
13	H	0.149
14	H	0.149

<r²>	268.495
(<r²>)^1/2	16.386

All results from a given calculation for C8H6 (Calicene)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)