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	hartrees
Energy at 0K	-307.886577
Energy at 298.15K	-307.891484
HF Energy	-307.886577
Nuclear repulsion energy	299.065555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3384	3237	7.55
2	A₁	3294	3151	18.14
3	A₁	3266	3124	7.34
4	A₁	1869	1788	517.64
5	A₁	1598	1529	86.51
6	A₁	1533	1467	79.23
7	A₁	1437	1375	88.45
8	A₁	1239	1185	25.51
9	A₁	1116	1068	9.12
10	A₁	1050	1004	10.20
11	A₁	974	931	13.31
12	A₁	908	869	40.25
13	A₁	498	476	0.31
14	A₂	953	911	0.00
15	A₂	934	894	0.00
16	A₂	743	711	0.00
17	A₂	608	582	0.00
18	A₂	215	206	0.00
19	B₁	929	889	0.08
20	B₁	789	755	76.46
21	B₁	736	704	107.20
22	B₁	652	624	5.35
23	B₁	434	415	8.66
24	B₁	143	137	6.38
25	B₂	3339	3194	7.41
26	B₂	3283	3141	27.95
27	B₂	3254	3113	2.14
28	B₂	1615	1545	0.15
29	B₂	1372	1313	0.02
30	B₂	1262	1208	1.35
31	B₂	1137	1088	23.83
32	B₂	1129	1080	3.25
33	B₂	963	922	5.49
34	B₂	860	823	1.49
35	B₂	503	481	1.03
36	B₂	152	145	1.76

Atom	y (Å)	z (Å)
C1	0.000	-0.045
C2	0.000	1.303
C3	0.668	2.580
C4	-0.668	2.580
C5	1.173	-0.914
C6	-1.173	-0.914
C7	0.728	-2.208
C8	-0.728	-2.208
H9	1.582	3.145
H10	-1.582	3.145
H11	2.198	-0.570
H12	-2.198	-0.570
H13	1.346	-3.096
H14	-1.346	-3.096

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3485	2.7087	2.7087	1.4595	1.4595	2.2816	2.2816	3.5610	3.5610	2.2595	2.2595	3.3344	3.3344
C2	1.3485		1.4407	1.4407	2.5085	2.5085	3.5855	3.5855	2.4280	2.4280	2.8877	2.8877	4.6004	4.6004
C3	2.7087	1.4407		1.3354	3.5306	3.9492	4.7878	4.9868	1.0750	2.3197	3.5018	4.2582	5.7162	6.0224
C4	2.7087	1.4407	1.3354		3.9492	3.5306	4.9868	4.7878	2.3197	1.0750	4.2582	3.5018	6.0224	5.7162
C5	1.4595	2.5085	3.5306	3.9492		2.3451	1.3673	2.2990	4.0800	4.9058	1.0815	3.3878	2.1884	3.3320
C6	1.4595	2.5085	3.9492	3.5306	2.3451		2.2990	1.3673	4.9058	4.0800	3.3878	1.0815	3.3320	2.1884
C7	2.2816	3.5855	4.7878	4.9868	1.3673	2.2990		1.4566	5.4202	5.8299	2.2002	3.3531	1.0821	2.2566
C8	2.2816	3.5855	4.9868	4.7878	2.2990	1.3673	1.4566		5.8299	5.4202	3.3531	2.2002	2.2566	1.0821
H9	3.5610	2.4280	1.0750	2.3197	4.0800	4.9058	5.4202	5.8299		3.1643	3.7656	5.2999	6.2453	6.8937
H10	3.5610	2.4280	2.3197	1.0750	4.9058	4.0800	5.8299	5.4202	3.1643		5.2999	3.7656	6.8937	6.2453
H11	2.2595	2.8877	3.5018	4.2582	1.0815	3.3878	2.2002	3.3531	3.7656	5.2999		4.3955	2.6656	4.3519
H12	2.2595	2.8877	4.2582	3.5018	3.3878	1.0815	3.3531	2.2002	5.2999	3.7656	4.3955		4.3519	2.6656
H13	3.3344	4.6004	5.7162	6.0224	2.1884	3.3320	1.0821	2.2566	6.2453	6.8937	2.6656	4.3519		2.6922
H14	3.3344	4.6004	6.0224	5.7162	3.3320	2.1884	2.2566	1.0821	6.8937	6.2453	4.3519	2.6656	2.6922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.391	C1	C2	C4	152.391
C1	C5	C7	107.588	C1	C5	H11	124.883
C1	C6	C8	107.588	C1	C6	H12	124.883
C2	C1	C5	126.548	C2	C1	C6	126.548
C2	C3	C4	62.391	C2	C3	H9	149.324
C2	C4	C3	62.391	C2	C4	H10	149.324
C3	C2	C4	55.218	C3	C4	H10	148.286
C4	C3	H9	148.286	C5	C1	C6	106.905
C5	C7	C8	108.960	C5	C7	H13	126.224
C6	C8	C7	108.960	C6	C8	H14	126.224
C7	C5	H11	127.529	C7	C8	H14	124.816
C8	C6	H12	127.529	C8	C7	H13	124.816

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: HSEh1PBE/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	-0.145
2	C	-0.139
3	C	-0.067
4	C	-0.067
5	C	-0.099
6	C	-0.099
7	C	-0.209
8	C	-0.209
9	H	0.223
10	H	0.223
11	H	0.147
12	H	0.147
13	H	0.147
14	H	0.147

<r²>	270.857
(<r²>)^1/2	16.458

All results from a given calculation for C8H6 (Calicene)

using model chemistry: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for C₈H₆ (Calicene)