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	hartrees
Energy at 0K	-308.046949
Energy at 298.15K	-308.051804
HF Energy	-308.046949
Nuclear repulsion energy	301.307575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3307	3178	14.34
2	A₁	3246	3120	9.56
3	A₁	3224	3098	6.88
4	A₁	1838	1766	576.82
5	A₁	1598	1536	124.20
6	A₁	1507	1448	95.61
7	A₁	1417	1362	112.17
8	A₁	1236	1188	22.82
9	A₁	1076	1034	13.84
10	A₁	1035	995	9.86
11	A₁	951	914	17.97
12	A₁	891	857	35.20
13	A₁	494	474	0.01
14	A₂	938	902	0.00
15	A₂	920	884	0.00
16	A₂	708	681	0.00
17	A₂	598	575	0.00
18	A₂	212	204	0.00
19	B₁	899	864	0.07
20	B₁	764	734	62.56
21	B₁	740	711	73.42
22	B₁	636	611	9.79
23	B₁	448	431	9.12
24	B₁	136	131	6.61
25	B₂	3266	3138	6.40
26	B₂	3239	3113	19.94
27	B₂	3213	3088	2.07
28	B₂	1594	1532	0.62
29	B₂	1357	1304	0.56
30	B₂	1236	1187	2.53
31	B₂	1135	1091	12.76
32	B₂	1097	1054	10.26
33	B₂	963	926	9.08
34	B₂	836	803	1.53
35	B₂	498	479	0.74
36	B₂	147	141	1.89

Atom	y (Å)	z (Å)
C1	0.000	-0.046
C2	0.000	1.301
C3	0.660	2.555
C4	-0.660	2.555
C5	1.165	-0.906
C6	-1.165	-0.906
C7	0.723	-2.191
C8	-0.723	-2.191
H9	1.577	3.121
H10	-1.577	3.121
H11	2.190	-0.564
H12	-2.190	-0.564
H13	1.343	-3.076
H14	-1.343	-3.076

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3467	2.6836	2.6836	1.4476	1.4476	2.2636	2.2636	3.5375	3.5375	2.2502	2.2502	3.3150	3.3150
C2	1.3467		1.4174	1.4174	2.4949	2.4949	3.5658	3.5658	2.4079	2.4079	2.8764	2.8764	4.5788	4.5788
C3	2.6836	1.4174		1.3197	3.4976	3.9124	4.7466	4.9436	1.0771	2.3068	3.4746	4.2251	5.6731	5.9774
C4	2.6836	1.4174	1.3197		3.9124	3.4976	4.9436	4.7466	2.3068	1.0771	4.2251	3.4746	5.9774	5.6731
C5	1.4476	2.4949	3.4976	3.9124		2.3293	1.3590	2.2838	4.0475	4.8710	1.0804	3.3716	2.1782	3.3171
C6	1.4476	2.4949	3.9124	3.4976	2.3293		2.2838	1.3590	4.8710	4.0475	3.3716	1.0804	3.3171	2.1782
C7	2.2636	3.5658	4.7466	4.9436	1.3590	2.2838		1.4463	5.3799	5.7882	2.1901	3.3362	1.0812	2.2484
C8	2.2636	3.5658	4.9436	4.7466	2.2838	1.3590	1.4463		5.7882	5.3799	3.3362	2.1901	2.2484	1.0812
H9	3.5375	2.4079	1.0771	2.3068	4.0475	4.8710	5.3799	5.7882		3.1531	3.7358	5.2693	6.2017	6.8508
H10	3.5375	2.4079	2.3068	1.0771	4.8710	4.0475	5.7882	5.3799	3.1531		5.2693	3.7358	6.8508	6.2017
H11	2.2502	2.8764	3.4746	4.2251	1.0804	3.3716	2.1901	3.3362	3.7358	5.2693		4.3794	2.6508	4.3352
H12	2.2502	2.8764	4.2251	3.4746	3.3716	1.0804	3.3362	2.1901	5.2693	3.7358	4.3794		4.3352	2.6508
H13	3.3150	4.5788	5.6731	5.9774	2.1782	3.3171	1.0812	2.2484	6.2017	6.8508	2.6508	4.3352		2.6870
H14	3.3150	4.5788	5.9774	5.6731	3.3171	2.1782	2.2484	1.0812	6.8508	6.2017	4.3352	2.6508	2.6870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.257	C1	C2	C4	152.257
C1	C5	C7	107.477	C1	C5	H11	125.150
C1	C6	C8	107.477	C1	C6	H12	125.150
C2	C1	C5	126.434	C2	C1	C6	126.434
C2	C3	C4	62.257	C2	C3	H9	149.414
C2	C4	C3	62.257	C2	C4	H10	149.414
C3	C2	C4	55.486	C3	C4	H10	148.329
C4	C3	H9	148.329	C5	C1	C6	107.132
C5	C7	C8	108.958	C5	C7	H13	126.030
C6	C8	C7	108.958	C6	C8	H14	126.030
C7	C5	H11	127.373	C7	C8	H14	125.013
C8	C6	H12	127.373	C8	C7	H13	125.013

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: PBE1PBE/cc-pVTZ

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	0.102
2	C	0.154
3	C	-0.123
4	C	-0.123
5	C	-0.207
6	C	-0.207
7	C	-0.149
8	C	-0.149
9	H	0.146
10	H	0.146
11	H	0.098
12	H	0.098
13	H	0.107
14	H	0.107

<r²>	267.321
(<r²>)^1/2	16.350

All results from a given calculation for C8H6 (Calicene)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)