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	hartrees
Energy at 0K	-308.105229
Energy at 298.15K	-308.109741
HF Energy	-308.105229
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3183	1.03
2	A₁	3188	3126	19.84
3	A₁	3165	3103	18.68
4	A₁	1799	1764	444.99
5	A₁	1572	1541	98.69
6	A₁	1473	1444	43.88
7	A₁	1391	1364	77.51
8	A₁	1212	1189	25.03
9	A₁	1069	1048	7.58
10	A₁	1014	994	9.07
11	A₁	935	916	11.07
12	A₁	877	860	30.49
13	A₁	484	475	0.02
14	A₂	882	864	0.00
15	A₂	860	843	0.00
16	A₂	659	646	0.00
17	A₂	573	562	0.00
18	A₂	202	198	0.00
19	B₁	838	822	0.04
20	B₁	731	717	60.10
21	B₁	690	676	51.75
22	B₁	615	603	2.15
23	B₁	413	405	7.97
24	B₁	129	126	5.23
25	B₂	3207	3144	0.02
26	B₂	3181	3118	43.16
27	B₂	3154	3092	3.24
28	B₂	1554	1524	0.72
29	B₂	1318	1292	0.28
30	B₂	1206	1182	1.48
31	B₂	1090	1068	20.69
32	B₂	1081	1060	1.10
33	B₂	915	897	6.60
34	B₂	823	807	1.59
35	B₂	485	475	0.97
36	B₂	141	138	1.69

Atom	y (Å)	z (Å)
C1	0.000	-0.046
C2	0.000	1.312
C3	0.666	2.580
C4	-0.666	2.580
C5	1.177	-0.913
C6	-1.177	-0.913
C7	0.730	-2.212
C8	-0.730	-2.212
H9	1.591	3.148
H10	-1.591	3.148
H11	2.206	-0.562
H12	-2.206	-0.562
H13	1.352	-3.106
H14	-1.352	-3.106

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3583	2.7091	2.7091	1.4615	1.4615	2.2856	2.2856	3.5687	3.5687	2.2658	2.2658	3.3449	3.3449
C2	1.3583		1.4320	1.4320	2.5171	2.5171	3.5990	3.5990	2.4294	2.4294	2.8949	2.8949	4.6200	4.6200
C3	2.7091	1.4320		1.3321	3.5298	3.9490	4.7924	4.9911	1.0855	2.3273	3.4991	4.2570	5.7266	6.0329
C4	2.7091	1.4320	1.3321		3.9490	3.5298	4.9911	4.7924	2.3273	1.0855	4.2570	3.4991	6.0329	5.7266
C5	1.4615	2.5171	3.5298	3.9490		2.3537	1.3741	2.3072	4.0823	4.9146	1.0876	3.4012	2.1996	3.3472
C6	1.4615	2.5171	3.9490	3.5298	2.3537		2.3072	1.3741	4.9146	4.0823	3.4012	1.0876	3.3472	2.1996
C7	2.2856	3.5990	4.7924	4.9911	1.3741	2.3072		1.4594	5.4292	5.8412	2.2142	3.3679	1.0889	2.2656
C8	2.2856	3.5990	4.9911	4.7924	2.3072	1.3741	1.4594		5.8412	5.4292	3.3679	2.2142	2.2656	1.0889
H9	3.5687	2.4294	1.0855	2.3273	4.0823	4.9146	5.4292	5.8412		3.1815	3.7612	5.3090	6.2584	6.9117
H10	3.5687	2.4294	2.3273	1.0855	4.9146	4.0823	5.8412	5.4292	3.1815		5.3090	3.7612	6.9117	6.2584
H11	2.2658	2.8949	3.4991	4.2570	1.0876	3.4012	2.2142	3.3679	3.7612	5.3090		4.4126	2.6829	4.3740
H12	2.2658	2.8949	4.2570	3.4991	3.4012	1.0876	3.3679	2.2142	5.3090	3.7612	4.4126		4.3740	2.6829
H13	3.3449	4.6200	5.7266	6.0329	2.1996	3.3472	1.0889	2.2656	6.2584	6.9117	2.6829	4.3740		2.7046
H14	3.3449	4.6200	6.0329	5.7266	3.3472	2.1996	2.2656	1.0889	6.9117	6.2584	4.3740	2.6829	2.7046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.508	C1	C2	C4	152.508
C1	C5	C7	108.335	C1	C5	H11	123.634
C1	C6	C8	108.335	C1	C6	H12	123.634
C2	C1	C5	126.881	C2	C1	C6	126.881
C2	C3	C4	62.508	C2	C3	H9	147.130
C2	C4	C3	62.508	C2	C4	H10	147.130
C3	C2	C4	54.984	C3	C4	H10	150.362
C4	C3	H9	150.362	C5	C1	C6	106.237
C5	C7	C8	108.546	C5	C7	H13	127.548
C6	C8	C7	108.546	C6	C8	H14	127.548
C7	C5	H11	128.031	C7	C8	H14	123.906
C8	C6	H12	128.031	C8	C7	H13	123.906

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: B97D3/6-31G*

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	-0.008
2	C	0.103
3	C	-0.123
4	C	-0.123
5	C	-0.163
6	C	-0.163
7	C	-0.163
8	C	-0.163
9	H	0.181
10	H	0.181
11	H	0.108
12	H	0.108
13	H	0.114
14	H	0.114

<r²>	271.454
(<r²>)^1/2	16.476

All results from a given calculation for C8H6 (Calicene)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)