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	hartrees
Energy at 0K	-308.187112
Energy at 298.15K	-308.191639
HF Energy	-308.187112
Nuclear repulsion energy	297.233552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3214	3189	3.03
2	A₁	3162	3138	13.81
3	A₁	3139	3115	16.33
4	A₁	1762	1748	417.13
5	A₁	1541	1529	96.06
6	A₁	1453	1441	41.56
7	A₁	1374	1363	73.63
8	A₁	1184	1174	28.00
9	A₁	1060	1052	6.08
10	A₁	999	991	8.08
11	A₁	927	920	5.11
12	A₁	862	855	37.27
13	A₁	473	470	0.10
14	A₂	883	876	0.00
15	A₂	868	862	0.00
16	A₂	670	665	0.00
17	A₂	572	568	0.00
18	A₂	203	202	0.00
19	B₁	848	841	0.00
20	B₁	739	734	47.29
21	B₁	692	687	46.62
22	B₁	617	612	1.10
23	B₁	416	413	6.90
24	B₁	136	135	4.43
25	B₂	3175	3151	0.67
26	B₂	3156	3131	33.78
27	B₂	3128	3104	3.98
28	B₂	1537	1525	0.88
29	B₂	1300	1290	0.21
30	B₂	1188	1179	1.36
31	B₂	1076	1068	13.06
32	B₂	1060	1052	9.46
33	B₂	881	874	4.28
34	B₂	807	801	1.78
35	B₂	478	474	0.98
36	B₂	144	143	1.50

Atom	y (Å)	z (Å)
C1	0.000	-0.048
C2	0.000	1.315
C3	0.668	2.595
C4	-0.668	2.595
C5	1.181	-0.920
C6	-1.181	-0.920
C7	0.732	-2.222
C8	-0.732	-2.222
H9	1.593	3.168
H10	-1.593	3.168
H11	2.213	-0.571
H12	-2.213	-0.571
H13	1.356	-3.117
H14	-1.356	-3.117

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3624	2.7258	2.7258	1.4682	1.4682	2.2943	2.2943	3.5879	3.5879	2.2741	2.2741	3.3554	3.3554
C2	1.3624		1.4441	1.4441	2.5277	2.5277	3.6117	3.6117	2.4431	2.4431	2.9077	2.9077	4.6344	4.6344
C3	2.7258	1.4441		1.3368	3.5522	3.9718	4.8173	5.0164	1.0872	2.3323	3.5230	4.2811	5.7529	6.0598
C4	2.7258	1.4441	1.3368		3.9718	3.5522	5.0164	4.8173	2.3323	1.0872	4.2811	3.5230	6.0598	5.7529
C5	1.4682	2.5277	3.5522	3.9718		2.3617	1.3770	2.3140	4.1083	4.9397	1.0894	3.4117	2.2036	3.3557
C6	1.4682	2.5277	3.9718	3.5522	2.3617		2.3140	1.3770	4.9397	4.1083	3.4117	1.0894	3.3557	2.2036
C7	2.2943	3.6117	4.8173	5.0164	1.3770	2.3140		1.4644	5.4577	5.8695	2.2174	3.3761	1.0908	2.2718
C8	2.2943	3.6117	5.0164	4.8173	2.3140	1.3770	1.4644		5.8695	5.4577	3.3761	2.2174	2.2718	1.0908
H9	3.5879	2.4431	1.0872	2.3323	4.1083	4.9397	5.4577	5.8695		3.1852	3.7900	5.3350	6.2887	6.9416
H10	3.5879	2.4431	2.3323	1.0872	4.9397	4.1083	5.8695	5.4577	3.1852		5.3350	3.7900	6.9416	6.2887
H11	2.2741	2.9077	3.5230	4.2811	1.0894	3.4117	2.2174	3.3761	3.7900	5.3350		4.4259	2.6857	4.3837
H12	2.2741	2.9077	4.2811	3.5230	3.4117	1.0894	3.3761	2.2174	5.3350	3.7900	4.4259		4.3837	2.6857
H13	3.3554	4.6344	5.7529	6.0598	2.2036	3.3557	1.0908	2.2718	6.2887	6.9416	2.6857	4.3837		2.7120
H14	3.3554	4.6344	6.0598	5.7529	3.3557	2.2036	2.2718	1.0908	6.9416	6.2887	4.3837	2.6857	2.7120

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.431	C1	C2	C4	152.431
C1	C5	C7	107.443	C1	C5	H11	124.872
C1	C6	C8	107.443	C1	C6	H12	124.872
C2	C1	C5	126.460	C2	C1	C6	126.460
C2	C3	C4	62.431	C2	C3	H9	149.349
C2	C4	C3	62.431	C2	C4	H10	149.349
C3	C2	C4	55.139	C3	C4	H10	148.221
C4	C3	H9	148.221	C5	C1	C6	107.081
C5	C7	C8	109.017	C5	C7	H13	126.101
C6	C8	C7	109.017	C6	C8	H14	126.101
C7	C5	H11	127.685	C7	C8	H14	124.883
C8	C6	H12	127.685	C8	C7	H13	124.883

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: BLYP/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	0.022
2	C	0.102
3	C	-0.064
4	C	-0.064
5	C	-0.093
6	C	-0.093
7	C	-0.083
8	C	-0.083
9	H	0.110
10	H	0.110
11	H	0.031
12	H	0.031
13	H	0.036
14	H	0.036

<r²>	274.089
(<r²>)^1/2	16.556

All results from a given calculation for C8H6 (Calicene)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for C₈H₆ (Calicene)