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	hartrees
Energy at 0K	-306.325253
Energy at 298.15K	-306.330579
HF Energy	-306.325253
Nuclear repulsion energy	302.333671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3471	3143	15.34
2	A₁	3378	3059	22.37
3	A₁	3351	3035	6.92
4	A₁	1914	1733	773.20
5	A₁	1695	1535	205.03
6	A₁	1618	1465	296.83
7	A₁	1518	1374	236.49
8	A₁	1305	1182	23.71
9	A₁	1162	1052	21.28
10	A₁	1071	970	23.57
11	A₁	1032	934	1.46
12	A₁	941	852	101.95
13	A₁	519	470	0.39
14	A₂	1049	950	0.00
15	A₂	1024	927	0.00
16	A₂	802	726	0.00
17	A₂	641	580	0.00
18	A₂	235	213	0.00
19	B₁	1013	917	0.08
20	B₁	851	771	47.28
21	B₁	840	760	74.95
22	B₁	678	614	8.48
23	B₁	500	452	7.51
24	B₁	148	134	5.95
25	B₂	3429	3105	6.63
26	B₂	3368	3050	42.67
27	B₂	3342	3026	0.82
28	B₂	1737	1573	0.00
29	B₂	1458	1320	0.74
30	B₂	1326	1200	3.48
31	B₂	1248	1130	19.18
32	B₂	1191	1079	5.83
33	B₂	1068	967	4.39
34	B₂	891	807	2.53
35	B₂	539	488	0.73
36	B₂	162	147	1.93

Atom	y (Å)	z (Å)
C1	0.000	-0.038
C2	0.000	1.300
C3	0.653	2.549
C4	-0.653	2.549
C5	1.164	-0.910
C6	-1.164	-0.910
C7	0.729	-2.180
C8	-0.729	-2.180
H9	1.566	3.102
H10	-1.566	3.102
H11	2.183	-0.574
H12	-2.183	-0.574
H13	1.342	-3.062
H14	-1.342	-3.062

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3380	2.6685	2.6685	1.4545	1.4545	2.2629	2.2629	3.5092	3.5092	2.2481	2.2481	3.3081	3.3081
C2	1.3380		1.4097	1.4097	2.4979	2.4979	3.5557	3.5557	2.3876	2.3876	2.8773	2.8773	4.5634	4.5634
C3	2.6685	1.4097		1.3058	3.4972	3.9077	4.7302	4.9274	1.0673	2.2865	3.4784	4.2191	5.6533	5.9552
C4	2.6685	1.4097	1.3058		3.9077	3.4972	4.9274	4.7302	2.2865	1.0673	4.2191	3.4784	5.9552	5.6533
C5	1.4545	2.4979	3.4972	3.9077		2.3279	1.3423	2.2796	4.0329	4.8532	1.0733	3.3640	2.1589	3.3027
C6	1.4545	2.4979	3.9077	3.4972	2.3279		2.2796	1.3423	4.8532	4.0329	3.3640	1.0733	3.3027	2.1589
C7	2.2629	3.5557	4.7302	4.9274	1.3423	2.2796		1.4584	5.3486	5.7597	2.1665	3.3259	1.0735	2.2508
C8	2.2629	3.5557	4.9274	4.7302	2.2796	1.3423	1.4584		5.7597	5.3486	3.3259	2.1665	2.2508	1.0735
H9	3.5092	2.3876	1.0673	2.2865	4.0329	4.8532	5.3486	5.7597		3.1313	3.7283	5.2510	6.1684	6.8156
H10	3.5092	2.3876	2.2865	1.0673	4.8532	4.0329	5.7597	5.3486	3.1313		5.2510	3.7283	6.8156	6.1684
H11	2.2481	2.8773	3.4784	4.2191	1.0733	3.3640	2.1665	3.3259	3.7283	5.2510		4.3665	2.6260	4.3144
H12	2.2481	2.8773	4.2191	3.4784	3.3640	1.0733	3.3259	2.1665	5.2510	3.7283	4.3665		4.3144	2.6260
H13	3.3081	4.5634	5.6533	5.9552	2.1589	3.3027	1.0735	2.2508	6.1684	6.8156	2.6260	4.3144		2.6836
H14	3.3081	4.5634	5.9552	5.6533	3.3027	2.1589	2.2508	1.0735	6.8156	6.1684	4.3144	2.6260	2.6836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.411	C1	C2	C4	152.411
C1	C5	C7	107.950	C1	C5	H11	124.908
C1	C6	C8	107.950	C1	C6	H12	124.908
C2	C1	C5	126.847	C2	C1	C6	126.847
C2	C3	C4	62.411	C2	C3	H9	148.808
C2	C4	C3	62.411	C2	C4	H10	148.808
C3	C2	C4	55.178	C3	C4	H10	148.781
C4	C3	H9	148.781	C5	C1	C6	106.306
C5	C7	C8	108.898	C5	C7	H13	126.305
C6	C8	C7	108.898	C6	C8	H14	126.305
C7	C5	H11	127.142	C7	C8	H14	124.797
C8	C6	H12	127.142	C8	C7	H13	124.797

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: HF/6-31G(2df,p)

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	-0.084
2	C	0.258
3	C	-0.157
4	C	-0.157
5	C	-0.221
6	C	-0.221
7	C	-0.180
8	C	-0.180
9	H	0.222
10	H	0.222
11	H	0.122
12	H	0.122
13	H	0.128
14	H	0.128

<r²>	265.710
(<r²>)^1/2	16.301

All results from a given calculation for C8H6 (Calicene)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₈H₆ (Calicene)