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	hartrees
Energy at 0K	-307.970263
Energy at 298.15K	-307.975070
HF Energy	-307.970263
Nuclear repulsion energy	299.615006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3321	3193	15.85
2	A₁	3264	3139	9.58
3	A₁	3240	3116	6.04
4	A₁	1857	1786	566.01
5	A₁	1607	1545	119.78
6	A₁	1521	1463	110.60
7	A₁	1418	1363	94.69
8	A₁	1238	1191	20.75
9	A₁	1063	1022	13.01
10	A₁	1036	996	9.58
11	A₁	942	906	22.50
12	A₁	884	850	27.96
13	A₁	493	474	0.02
14	A₂	927	892	0.00
15	A₂	921	886	0.00
16	A₂	708	681	0.00
17	A₂	595	572	0.00
18	A₂	210	202	0.00
19	B₁	898	864	0.02
20	B₁	765	736	52.50
21	B₁	735	707	62.92
22	B₁	635	610	6.73
23	B₁	442	425	7.88
24	B₁	137	132	6.19
25	B₂	3279	3153	8.90
26	B₂	3257	3132	18.80
27	B₂	3229	3105	2.31
28	B₂	1606	1544	0.44
29	B₂	1361	1308	0.71
30	B₂	1222	1175	2.17
31	B₂	1124	1081	12.16
32	B₂	1084	1042	10.91
33	B₂	945	908	9.56
34	B₂	830	798	1.63
35	B₂	493	474	0.82
36	B₂	144	139	1.89

Atom	y (Å)	z (Å)
C1	0.000	-0.048
C2	0.000	1.306
C3	0.665	2.570
C4	-0.665	2.570
C5	1.170	-0.910
C6	-1.170	-0.910
C7	0.726	-2.202
C8	-0.726	-2.202
H9	1.590	3.140
H10	-1.590	3.140
H11	2.203	-0.565
H12	-2.203	-0.565
H13	1.351	-3.095
H14	-1.351	-3.095

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3544	2.7014	2.7014	1.4532	1.4532	2.2727	2.2727	3.5633	3.5633	2.2629	2.2629	3.3328	3.3328
C2	1.3544		1.4282	1.4282	2.5062	2.5062	3.5824	3.5824	2.4277	2.4277	2.8907	2.8907	4.6037	4.6037
C3	2.7014	1.4282		1.3303	3.5166	3.9344	4.7723	4.9705	1.0869	2.3264	3.4922	4.2493	5.7062	6.0129
C4	2.7014	1.4282	1.3303		3.9344	3.5166	4.9705	4.7723	2.3264	1.0869	4.2493	3.4922	6.0129	5.7062
C5	1.4532	2.5062	3.5166	3.9344		2.3400	1.3660	2.2942	4.0724	4.9017	1.0890	3.3906	2.1921	3.3361
C6	1.4532	2.5062	3.9344	3.5166	2.3400		2.2942	1.3660	4.9017	4.0724	3.3906	1.0890	3.3361	2.1921
C7	2.2727	3.5824	4.7723	4.9705	1.3660	2.2942		1.4518	5.4119	5.8229	2.2045	3.3551	1.0901	2.2610
C8	2.2727	3.5824	4.9705	4.7723	2.2942	1.3660	1.4518		5.8229	5.4119	3.3551	2.2045	2.2610	1.0901
H9	3.5633	2.4277	1.0869	2.3264	4.0724	4.9017	5.4119	5.8229		3.1805	3.7562	5.3031	6.2399	6.8943
H10	3.5633	2.4277	2.3264	1.0869	4.9017	4.0724	5.8229	5.4119	3.1805		5.3031	3.7562	6.8943	6.2399
H11	2.2629	2.8907	3.4922	4.2493	1.0890	3.3906	2.2045	3.3551	3.7562	5.3031		4.4060	2.6689	4.3624
H12	2.2629	2.8907	4.2493	3.4922	3.3906	1.0890	3.3551	2.2045	5.3031	3.7562	4.4060		4.3624	2.6689
H13	3.3328	4.6037	5.7062	6.0129	2.1921	3.3361	1.0901	2.2610	6.2399	6.8943	2.6689	4.3624		2.7026
H14	3.3328	4.6037	6.0129	5.7062	3.3361	2.1921	2.2610	1.0901	6.8943	6.2399	4.3624	2.6689	2.7026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.242	C1	C2	C4	152.242
C1	C5	C7	107.406	C1	C5	H11	125.165
C1	C6	C8	107.406	C1	C6	H12	125.165
C2	C1	C5	126.379	C2	C1	C6	126.379
C2	C3	C4	62.242	C2	C3	H9	149.421
C2	C4	C3	62.242	C2	C4	H10	149.421
C3	C2	C4	55.516	C3	C4	H10	148.337
C4	C3	H9	148.337	C5	C1	C6	107.243
C5	C7	C8	108.973	C5	C7	H13	126.018
C6	C8	C7	108.973	C6	C8	H14	126.018
C7	C5	H11	127.430	C7	C8	H14	125.009
C8	C6	H12	127.430	C8	C7	H13	125.009

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: PBE1PBE/cc-pVDZ

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	-0.099
2	C	0.295
3	C	-0.017
4	C	-0.017
5	C	-0.052
6	C	-0.052
7	C	-0.023
8	C	-0.023
9	H	0.043
10	H	0.043
11	H	-0.031
12	H	-0.031
13	H	-0.019
14	H	-0.019

<r²>	269.883
(<r²>)^1/2	16.428

All results from a given calculation for C8H6 (Calicene)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)