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	hartrees
Energy at 0K	-48.664945
Energy at 298.15K	-48.669668
HF Energy	-48.664945
Nuclear repulsion energy	146.075738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3260	3160	5.03
2	A₁	3206	3108	20.74
3	A₁	3185	3087	15.74
4	A₁	1765	1711	547.20
5	A₁	1547	1500	116.64
6	A₁	1467	1422	58.40
7	A₁	1391	1349	125.03
8	A₁	1197	1161	31.23
9	A₁	1069	1036	13.46
10	A₁	1006	976	9.31
11	A₁	939	910	8.38
12	A₁	872	845	46.75
13	A₁	477	463	0.08
14	A₂	924	895	0.00
15	A₂	905	877	0.00
16	A₂	711	689	0.00
17	A₂	587	569	0.00
18	A₂	210	204	0.00
19	B₁	886	859	1.40
20	B₁	774	750	97.71
21	B₁	734	711	62.97
22	B₁	629	610	6.96
23	B₁	444	430	12.92
24	B₁	146	141	5.82
25	B₂	3221	3123	0.65
26	B₂	3199	3101	42.79
27	B₂	3175	3077	2.32
28	B₂	1553	1506	1.26
29	B₂	1326	1286	0.62
30	B₂	1215	1178	2.52
31	B₂	1096	1062	20.63
32	B₂	1085	1051	4.81
33	B₂	920	892	6.48
34	B₂	822	797	1.75
35	B₂	483	468	0.79
36	B₂	143	139	1.82

Atom	y (Å)	z (Å)
C1	0.000	-0.047
C2	0.000	1.316
C3	0.668	2.592
C4	-0.668	2.592
C5	1.180	-0.919
C6	-1.180	-0.919
C7	0.733	-2.221
C8	-0.733	-2.221
H9	1.590	3.163
H10	-1.590	3.163
H11	2.211	-0.574
H12	-2.211	-0.574
H13	1.357	-3.111
H14	-1.357	-3.111

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3631	2.7226	2.7226	1.4674	1.4674	2.2937	2.2937	3.5826	3.5826	2.2728	2.2728	3.3512	3.3512
C2	1.3631		1.4404	1.4404	2.5275	2.5275	3.6117	3.6117	2.4373	2.4373	2.9087	2.9087	4.6305	4.6305
C3	2.7226	1.4404		1.3352	3.5486	3.9679	4.8132	5.0125	1.0847	2.3284	3.5225	4.2792	5.7451	6.0523
C4	2.7226	1.4404	1.3352		3.9679	3.5486	5.0125	4.8132	2.3284	1.0847	4.2792	3.5225	6.0523	5.7451
C5	1.4674	2.5275	3.5486	3.9679		2.3607	1.3760	2.3143	4.1030	4.9336	1.0867	3.4086	2.1993	3.3532
C6	1.4674	2.5275	3.9679	3.5486	2.3607		2.3143	1.3760	4.9336	4.1030	3.4086	1.0867	3.3532	2.1993
C7	2.2937	3.6117	4.8132	5.0125	1.3760	2.3143		1.4669	5.4516	5.8638	2.2120	3.3732	1.0874	2.2724
C8	2.2937	3.6117	5.0125	4.8132	2.3143	1.3760	1.4669		5.8638	5.4516	3.3732	2.2120	2.2724	1.0874
H9	3.5826	2.4373	1.0847	2.3284	4.1030	4.9336	5.4516	5.8638		3.1794	3.7889	5.3305	6.2790	6.9322
H10	3.5826	2.4373	2.3284	1.0847	4.9336	4.1030	5.8638	5.4516	3.1794		5.3305	3.7889	6.9322	6.2790
H11	2.2728	2.9087	3.5225	4.2792	1.0867	3.4086	2.2120	3.3732	3.7889	5.3305		4.4216	2.6769	4.3780
H12	2.2728	2.9087	4.2792	3.5225	3.4086	1.0867	3.3732	2.2120	5.3305	3.7889	4.4216		4.3780	2.6769
H13	3.3512	4.6305	5.7451	6.0523	2.1993	3.3532	1.0874	2.2724	6.2790	6.9322	2.6769	4.3780		2.7142
H14	3.3512	4.6305	6.0523	5.7451	3.3532	2.1993	2.2724	1.0874	6.9322	6.2790	4.3780	2.6769	2.7142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.389	C1	C2	C4	152.389
C1	C5	C7	107.501	C1	C5	H11	125.043
C1	C6	C8	107.501	C1	C6	H12	125.043
C2	C1	C5	126.453	C2	C1	C6	126.453
C2	C3	C4	62.389	C2	C3	H9	149.385
C2	C4	C3	62.389	C2	C4	H10	149.385
C3	C2	C4	55.222	C3	C4	H10	148.226
C4	C3	H9	148.226	C5	C1	C6	107.093
C5	C7	C8	108.952	C5	C7	H13	126.051
C6	C8	C7	108.952	C6	C8	H14	126.051
C7	C5	H11	127.456	C7	C8	H14	124.997
C8	C6	H12	127.456	C8	C7	H13	124.997

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: B3LYP/CEP-121G*

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	0.615
2	C	-0.339
3	C	-0.208
4	C	-0.208
5	C	-0.346
6	C	-0.346
7	C	-0.249
8	C	-0.249
9	H	0.270
10	H	0.270
11	H	0.201
12	H	0.201
13	H	0.194
14	H	0.194

<r²>	210.937
(<r²>)^1/2	14.524

All results from a given calculation for C8H6 (Calicene)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)