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	hartrees
Energy at 0K	-307.927120
Energy at 298.15K	-307.931649
HF Energy	-307.927120
Nuclear repulsion energy	298.084964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3232	3188	5.57
2	A₁	3183	3139	10.72
3	A₁	3159	3116	11.20
4	A₁	1793	1769	427.82
5	A₁	1559	1538	91.41
6	A₁	1470	1450	52.60
7	A₁	1382	1363	69.82
8	A₁	1199	1182	23.06
9	A₁	1055	1041	7.98
10	A₁	1012	998	6.43
11	A₁	927	914	12.14
12	A₁	864	852	28.36
13	A₁	478	471	0.01
14	A₂	881	869	0.00
15	A₂	867	855	0.00
16	A₂	668	658	0.00
17	A₂	572	564	0.00
18	A₂	203	200	0.00
19	B₁	845	833	0.01
20	B₁	735	725	56.60
21	B₁	694	684	52.58
22	B₁	616	608	1.97
23	B₁	417	411	7.81
24	B₁	133	131	5.11
25	B₂	3193	3149	2.14
26	B₂	3176	3133	24.21
27	B₂	3148	3105	3.43
28	B₂	1549	1528	0.60
29	B₂	1310	1292	0.33
30	B₂	1196	1180	1.38
31	B₂	1074	1059	22.55
32	B₂	1068	1053	0.01
33	B₂	901	889	6.41
34	B₂	803	792	1.64
35	B₂	479	473	1.02
36	B₂	141	139	1.67

Atom	y (Å)	z (Å)
C1	0.000	-0.050
C2	0.000	1.311
C3	0.668	2.585
C4	-0.668	2.585
C5	1.177	-0.915
C6	-1.177	-0.915
C7	0.729	-2.215
C8	-0.729	-2.215
H9	1.593	3.158
H10	-1.593	3.158
H11	2.210	-0.565
H12	-2.210	-0.565
H13	1.354	-3.110
H14	-1.354	-3.110

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3609	2.7178	2.7178	1.4609	1.4609	2.2845	2.2845	3.5814	3.5814	2.2692	2.2692	3.3464	3.3464
C2	1.3609		1.4382	1.4382	2.5182	2.5182	3.6006	3.6006	2.4390	2.4390	2.8991	2.8991	4.6238	4.6238
C3	2.7178	1.4382		1.3364	3.5365	3.9564	4.7999	4.9987	1.0883	2.3330	3.5071	4.2669	5.7358	6.0430
C4	2.7178	1.4382	1.3364		3.9564	3.5365	4.9987	4.7999	2.3330	1.0883	4.2669	3.5071	6.0430	5.7358
C5	1.4609	2.5182	3.5365	3.9564		2.3540	1.3749	2.3068	4.0940	4.9257	1.0904	3.4048	2.2021	3.3501
C6	1.4609	2.5182	3.9564	3.5365	2.3540		2.3068	1.3749	4.9257	4.0940	3.4048	1.0904	3.3501	2.2021
C7	2.2845	3.6006	4.7999	4.9987	1.3749	2.3068		1.4576	5.4417	5.8529	2.2168	3.3699	1.0918	2.2669
C8	2.2845	3.6006	4.9987	4.7999	2.3068	1.3749	1.4576		5.8529	5.4417	3.3699	2.2168	2.2669	1.0918
H9	3.5814	2.4390	1.0883	2.3330	4.0940	4.9257	5.4417	5.8529		3.1868	3.7738	5.3223	6.2723	6.9261
H10	3.5814	2.4390	2.3330	1.0883	4.9257	4.0940	5.8529	5.4417	3.1868		5.3223	3.7738	6.9261	6.2723
H11	2.2692	2.8991	3.5071	4.2669	1.0904	3.4048	2.2168	3.3699	3.7738	5.3223		4.4197	2.6847	4.3789
H12	2.2692	2.8991	4.2669	3.5071	3.4048	1.0904	3.3699	2.2168	5.3223	3.7738	4.4197		4.3789	2.6847
H13	3.3464	4.6238	5.7358	6.0430	2.2021	3.3501	1.0918	2.2669	6.2723	6.9261	2.6847	4.3789		2.7077
H14	3.3464	4.6238	6.0430	5.7358	3.3501	2.2021	2.2669	1.0918	6.9261	6.2723	4.3789	2.6847	2.7077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.315	C1	C2	C4	152.315
C1	C5	C7	107.298	C1	C5	H11	124.976
C1	C6	C8	107.298	C1	C6	H12	124.976
C2	C1	C5	126.324	C2	C1	C6	126.324
C2	C3	C4	62.315	C2	C3	H9	149.457
C2	C4	C3	62.315	C2	C4	H10	149.457
C3	C2	C4	55.370	C3	C4	H10	148.228
C4	C3	H9	148.228	C5	C1	C6	107.352
C5	C7	C8	109.025	C5	C7	H13	126.050
C6	C8	C7	109.025	C6	C8	H14	126.050
C7	C5	H11	127.726	C7	C8	H14	124.925
C8	C6	H12	127.726	C8	C7	H13	124.925

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: PBEPBE/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	-0.039
2	C	0.089
3	C	-0.081
4	C	-0.081
5	C	-0.109
6	C	-0.109
7	C	-0.126
8	C	-0.126
9	H	0.144
10	H	0.144
11	H	0.070
12	H	0.070
13	H	0.076
14	H	0.076

<r²>	272.227
(<r²>)^1/2	16.499

All results from a given calculation for C8H6 (Calicene)

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

States and conformations

All results from a given calculation for C₈H₆ (Calicene)