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	hartrees
Energy at 0K	-306.226887
Energy at 298.15K	-306.231805
HF Energy	-306.226887
Nuclear repulsion energy	299.114540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3368	3235	9.29
2	A₁	3291	3161	11.71
3	A₁	3264	3134	2.40
4	A₁	1840	1767	490.77
5	A₁	1583	1520	66.67
6	A₁	1508	1448	70.93
7	A₁	1411	1355	83.18
8	A₁	1219	1171	28.64
9	A₁	1113	1069	5.44
10	A₁	1020	980	16.48
11	A₁	962	924	7.69
12	A₁	905	869	47.56
13	A₁	493	473	0.88
14	A₂	958	920	0.00
15	A₂	955	918	0.00
16	A₂	739	709	0.00
17	A₂	608	583	0.00
18	A₂	218	210	0.00
19	B₁	934	897	0.00
20	B₁	780	750	55.45
21	B₁	762	732	145.38
22	B₁	646	620	10.94
23	B₁	457	439	9.25
24	B₁	137	132	7.45
25	B₂	3324	3193	10.62
26	B₂	3280	3150	13.68
27	B₂	3254	3125	1.81
28	B₂	1595	1531	0.00
29	B₂	1350	1296	0.07
30	B₂	1230	1181	0.77
31	B₂	1130	1086	24.03
32	B₂	1120	1076	5.09
33	B₂	952	914	4.53
34	B₂	868	833	1.13
35	B₂	494	475	1.06
36	B₂	151	145	1.97

Atom	y (Å)	z (Å)
C1	0.000	-0.041
C2	0.000	1.298
C3	0.666	2.578
C4	-0.666	2.578
C5	1.176	-0.915
C6	-1.176	-0.915
C7	0.732	-2.205
C8	-0.732	-2.205
H9	1.580	3.140
H10	-1.580	3.140
H11	2.199	-0.569
H12	-2.199	-0.569
H13	1.347	-3.094
H14	-1.347	-3.094

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3398	2.7029	2.7029	1.4648	1.4648	2.2840	2.2840	3.5519	3.5519	2.2614	2.2614	3.3364	3.3364
C2	1.3398		1.4426	1.4426	2.5062	2.5062	3.5790	3.5790	2.4261	2.4261	2.8847	2.8847	4.5942	4.5942
C3	2.7029	1.4426		1.3317	3.5300	3.9488	4.7835	4.9832	1.0726	2.3147	3.5004	4.2556	5.7128	6.0186
C4	2.7029	1.4426	1.3317		3.9488	3.5300	4.9832	4.7835	2.3147	1.0726	4.2556	3.5004	6.0186	5.7128
C5	1.4648	2.5062	3.5300	3.9488		2.3518	1.3642	2.3032	4.0747	4.9024	1.0802	3.3927	2.1858	3.3336
C6	1.4648	2.5062	3.9488	3.5300	2.3518		2.3032	1.3642	4.9024	4.0747	3.3927	1.0802	3.3336	2.1858
C7	2.2840	3.5790	4.7835	4.9832	1.3642	2.3032		1.4644	5.4115	5.8233	2.1975	3.3570	1.0809	2.2612
C8	2.2840	3.5790	4.9832	4.7835	2.3032	1.3642	1.4644		5.8233	5.4115	3.3570	2.1975	2.2612	1.0809
H9	3.5519	2.4261	1.0726	2.3147	4.0747	4.9024	5.4115	5.8233		3.1594	3.7598	5.2945	6.2381	6.8865
H10	3.5519	2.4261	2.3147	1.0726	4.9024	4.0747	5.8233	5.4115	3.1594		5.2945	3.7598	6.8865	6.2381
H11	2.2614	2.8847	3.5004	4.2556	1.0802	3.3927	2.1975	3.3570	3.7598	5.2945		4.3982	2.6652	4.3533
H12	2.2614	2.8847	4.2556	3.5004	3.3927	1.0802	3.3570	2.1975	5.2945	3.7598	4.3982		4.3533	2.6652
H13	3.3364	4.5942	5.7128	6.0186	2.1858	3.3336	1.0809	2.2612	6.2381	6.8865	2.6652	4.3533		2.6938
H14	3.3364	4.5942	6.0186	5.7128	3.3336	2.1858	2.2612	1.0809	6.8865	6.2381	4.3533	2.6652	2.6938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.512	C1	C2	C4	152.512
C1	C5	C7	107.623	C1	C5	H11	124.702
C1	C6	C8	107.623	C1	C6	H12	124.702
C2	C1	C5	126.603	C2	C1	C6	126.603
C2	C3	C4	62.512	C2	C3	H9	149.063
C2	C4	C3	62.512	C2	C4	H10	149.063
C3	C2	C4	54.976	C3	C4	H10	148.425
C4	C3	H9	148.425	C5	C1	C6	106.793
C5	C7	C8	108.981	C5	C7	H13	126.359
C6	C8	C7	108.981	C6	C8	H14	126.359
C7	C5	H11	127.675	C7	C8	H14	124.661
C8	C6	H12	127.675	C8	C7	H13	124.661

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: PBE1PBE/3-21G

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	-0.284
2	C	0.048
3	C	-0.090
4	C	-0.090
5	C	-0.195
6	C	-0.195
7	C	-0.239
8	C	-0.239
9	H	0.250
10	H	0.250
11	H	0.193
12	H	0.193
13	H	0.199
14	H	0.199

<r²>	270.685
(<r²>)^1/2	16.453

All results from a given calculation for C8H6 (Calicene)

using model chemistry: PBE1PBE/3-21G

States and conformations

All results from a given calculation for C₈H₆ (Calicene)