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	hartrees
Energy at 0K	-307.843109
Energy at 298.15K	-307.847744
HF Energy	-307.843109
Nuclear repulsion energy	296.744332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3279	3234	3.33
2	A₁	3206	3162	18.48
3	A₁	3178	3134	9.91
4	A₁	1806	1781	418.85
5	A₁	1541	1519	65.22
6	A₁	1473	1453	45.83
7	A₁	1386	1367	68.18
8	A₁	1195	1179	26.05
9	A₁	1082	1067	6.12
10	A₁	1017	1003	7.68
11	A₁	939	926	11.98
12	A₁	877	865	31.55
13	A₁	480	474	0.20
14	A₂	896	883	0.00
15	A₂	887	874	0.00
16	A₂	699	689	0.00
17	A₂	584	576	0.00
18	A₂	205	203	0.00
19	B₁	872	860	0.01
20	B₁	755	744	65.80
21	B₁	699	689	93.43
22	B₁	629	620	2.72
23	B₁	412	406	8.73
24	B₁	139	137	6.08
25	B₂	3236	3191	3.03
26	B₂	3195	3151	30.63
27	B₂	3166	3122	2.43
28	B₂	1549	1528	0.31
29	B₂	1318	1299	0.00
30	B₂	1212	1196	1.02
31	B₂	1093	1078	17.04
32	B₂	1076	1061	9.37
33	B₂	900	888	4.84
34	B₂	828	817	1.44
35	B₂	483	476	1.11
36	B₂	146	144	1.67

Atom	y (Å)	z (Å)
C1	0.000	-0.047
C2	0.000	1.311
C3	0.674	2.600
C4	-0.674	2.600
C5	1.182	-0.921
C6	-1.182	-0.921
C7	0.733	-2.225
C8	-0.733	-2.225
H9	1.594	3.173
H10	-1.594	3.173
H11	2.214	-0.572
H12	-2.214	-0.572
H13	1.355	-3.121
H14	-1.355	-3.121

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3587	2.7321	2.7321	1.4692	1.4692	2.2975	2.2975	3.5933	3.5933	2.2750	2.2750	3.3586	3.3586
C2	1.3587		1.4545	1.4545	2.5254	2.5254	3.6113	3.6113	2.4510	2.4510	2.9062	2.9062	4.6343	4.6343
C3	2.7321	1.4545		1.3470	3.5575	3.9798	4.8257	5.0261	1.0843	2.3390	3.5261	4.2892	5.7614	6.0699
C4	2.7321	1.4545	1.3470		3.9798	3.5575	5.0261	4.8257	2.3390	1.0843	4.2892	3.5261	6.0699	5.7614
C5	1.4692	2.5254	3.5575	3.9798		2.3632	1.3795	2.3163	4.1143	4.9460	1.0897	3.4133	2.2067	3.3577
C6	1.4692	2.5254	3.9798	3.5575	2.3632		2.3163	1.3795	4.9460	4.1143	3.4133	1.0897	3.3577	2.2067
C7	2.2975	3.6113	4.8257	5.0261	1.3795	2.3163		1.4650	5.4662	5.8780	2.2200	3.3786	1.0907	2.2716
C8	2.2975	3.6113	5.0261	4.8257	2.3163	1.3795	1.4650		5.8780	5.4662	3.3786	2.2200	2.2716	1.0907
H9	3.5933	2.4510	1.0843	2.3390	4.1143	4.9460	5.4662	5.8780		3.1886	3.7953	5.3406	6.2980	6.9503
H10	3.5933	2.4510	2.3390	1.0843	4.9460	4.1143	5.8780	5.4662	3.1886		5.3406	3.7953	6.9503	6.2980
H11	2.2750	2.9062	3.5261	4.2892	1.0897	3.4133	2.2200	3.3786	3.7953	5.3406		4.4277	2.6898	4.3857
H12	2.2750	2.9062	4.2892	3.5261	3.4133	1.0897	3.3786	2.2200	5.3406	3.7953	4.4277		4.3857	2.6898
H13	3.3586	4.6343	5.7614	6.0699	2.2067	3.3577	1.0907	2.2716	6.2980	6.9503	2.6898	4.3857		2.7101
H14	3.3586	4.6343	6.0699	5.7614	3.3577	2.2067	2.2716	1.0907	6.9503	6.2980	4.3857	2.6898	2.7101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.415	C1	C2	C4	152.415
C1	C5	C7	107.469	C1	C5	H11	124.846
C1	C6	C8	107.469	C1	C6	H12	124.846
C2	C1	C5	126.466	C2	C1	C6	126.466
C2	C3	C4	62.415	C2	C3	H9	149.456
C2	C4	C3	62.415	C2	C4	H10	149.456
C3	C2	C4	55.170	C3	C4	H10	148.129
C4	C3	H9	148.129	C5	C1	C6	107.068
C5	C7	C8	108.997	C5	C7	H13	126.197
C6	C8	C7	108.997	C6	C8	H14	126.197
C7	C5	H11	127.685	C7	C8	H14	124.805
C8	C6	H12	127.685	C8	C7	H13	124.805

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: PBEPBE/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	-0.125
2	C	-0.109
3	C	-0.051
4	C	-0.051
5	C	-0.081
6	C	-0.081
7	C	-0.177
8	C	-0.177
9	H	0.192
10	H	0.192
11	H	0.117
12	H	0.117
13	H	0.118
14	H	0.118

<r²>	274.753
(<r²>)^1/2	16.576

All results from a given calculation for C8H6 (Calicene)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for C₈H₆ (Calicene)