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	hartrees
Energy at 0K	-308.066217
Energy at 298.15K	-308.071037
HF Energy	-308.066217
Nuclear repulsion energy	301.187087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3315	3183	15.88
2	A₁	3252	3122	7.88
3	A₁	3230	3101	6.10
4	A₁	1839	1766	567.34
5	A₁	1603	1539	130.07
6	A₁	1504	1444	92.85
7	A₁	1417	1360	109.04
8	A₁	1236	1187	24.17
9	A₁	1081	1038	13.46
10	A₁	1035	993	9.37
11	A₁	953	915	18.91
12	A₁	894	858	37.01
13	A₁	495	475	0.01
14	A₂	936	898	0.00
15	A₂	916	879	0.00
16	A₂	704	676	0.00
17	A₂	595	571	0.00
18	A₂	212	203	0.00
19	B₁	892	856	0.00
20	B₁	759	728	79.03
21	B₁	732	703	69.47
22	B₁	629	604	10.40
23	B₁	439	421	10.69
24	B₁	132	126	6.43
25	B₂	3275	3144	7.80
26	B₂	3245	3116	16.58
27	B₂	3219	3091	2.16
28	B₂	1592	1528	1.02
29	B₂	1353	1299	0.63
30	B₂	1236	1186	3.28
31	B₂	1135	1090	13.09
32	B₂	1100	1057	11.43
33	B₂	966	928	9.05
34	B₂	840	806	1.55
35	B₂	499	479	0.86
36	B₂	148	142	2.01

Atom	y (Å)	z (Å)
C1	0.000	-0.045
C2	0.000	1.302
C3	0.659	2.556
C4	-0.659	2.556
C5	1.166	-0.906
C6	-1.166	-0.906
C7	0.723	-2.192
C8	-0.723	-2.192
H9	1.577	3.121
H10	-1.577	3.121
H11	2.191	-0.565
H12	-2.191	-0.565
H13	1.343	-3.078
H14	-1.343	-3.078

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3469	2.6831	2.6831	1.4490	1.4490	2.2656	2.2656	3.5368	3.5368	2.2523	2.2523	3.3177	3.3177
C2	1.3469		1.4167	1.4167	2.4964	2.4964	3.5680	3.5680	2.4074	2.4074	2.8787	2.8787	4.5818	4.5818
C3	2.6831	1.4167		1.3190	3.4983	3.9132	4.7482	4.9451	1.0778	2.3071	3.4762	4.2267	5.6756	5.9797
C4	2.6831	1.4167	1.3190		3.9132	3.4983	4.9451	4.7482	2.3071	1.0778	4.2267	3.4762	5.9797	5.6756
C5	1.4490	2.4964	3.4983	3.9132		2.3313	1.3601	2.2855	4.0472	4.8718	1.0810	3.3744	2.1801	3.3191
C6	1.4490	2.4964	3.9132	3.4983	2.3313		2.2855	1.3601	4.8718	4.0472	3.3744	1.0810	3.3191	2.1801
C7	2.2656	3.5680	4.7482	4.9451	1.3601	2.2855		1.4470	5.3807	5.7894	2.1916	3.3384	1.0818	2.2490
C8	2.2656	3.5680	4.9451	4.7482	2.2855	1.3601	1.4470		5.7894	5.3807	3.3384	2.1916	2.2490	1.0818
H9	3.5368	2.4074	1.0778	2.3071	4.0472	4.8718	5.3807	5.7894		3.1548	3.7360	5.2712	6.2034	6.8527
H10	3.5368	2.4074	2.3071	1.0778	4.8718	4.0472	5.7894	5.3807	3.1548		5.2712	3.7360	6.8527	6.2034
H11	2.2523	2.8787	3.4762	4.2267	1.0810	3.3744	2.1916	3.3384	3.7360	5.2712		4.3830	2.6530	4.3376
H12	2.2523	2.8787	4.2267	3.4762	3.3744	1.0810	3.3384	2.1916	5.2712	3.7360	4.3830		4.3376	2.6530
H13	3.3177	4.5818	5.6756	5.9797	2.1801	3.3191	1.0818	2.2490	6.2034	6.8527	2.6530	4.3376		2.6869
H14	3.3177	4.5818	5.9797	5.6756	3.3191	2.1801	2.2490	1.0818	6.8527	6.2034	4.3376	2.6530	2.6869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.258	C1	C2	C4	152.258
C1	C5	C7	107.471	C1	C5	H11	125.170
C1	C6	C8	107.471	C1	C6	H12	125.170
C2	C1	C5	126.442	C2	C1	C6	126.442
C2	C3	C4	62.258	C2	C3	H9	149.346
C2	C4	C3	62.258	C2	C4	H10	149.346
C3	C2	C4	55.484	C3	C4	H10	148.397
C4	C3	H9	148.397	C5	C1	C6	107.116
C5	C7	C8	108.971	C5	C7	H13	126.064
C6	C8	C7	108.971	C6	C8	H14	126.064
C7	C5	H11	127.359	C7	C8	H14	124.965
C8	C6	H12	127.359	C8	C7	H13	124.965

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: HSEh1PBE/TZVP

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	0.115
2	C	0.118
3	C	-0.094
4	C	-0.094
5	C	-0.252
6	C	-0.252
7	C	-0.132
8	C	-0.132
9	H	0.161
10	H	0.161
11	H	0.100
12	H	0.100
13	H	0.100
14	H	0.100

<r²>	267.653
(<r²>)^1/2	16.360

All results from a given calculation for C8H6 (Calicene)

using model chemistry: HSEh1PBE/TZVP

States and conformations

All results from a given calculation for C₈H₆ (Calicene)