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	hartrees
Energy at 0K	-308.348813
Energy at 298.15K	-308.353541
HF Energy	-308.348813
Nuclear repulsion energy	298.731259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3289	3192	13.31
2	A₁	3232	3137	9.09
3	A₁	3210	3115	7.79
4	A₁	1810	1756	576.63
5	A₁	1571	1525	121.49
6	A₁	1482	1438	88.39
7	A₁	1392	1351	103.45
8	A₁	1214	1178	28.13
9	A₁	1063	1032	12.53
10	A₁	1018	988	9.29
11	A₁	937	909	15.15
12	A₁	878	852	39.10
13	A₁	487	472	0.06
14	A₂	892	866	0.00
15	A₂	881	855	0.00
16	A₂	691	670	0.00
17	A₂	591	573	0.00
18	A₂	209	202	0.00
19	B₁	875	850	0.07
20	B₁	743	721	82.96
21	B₁	681	661	64.84
22	B₁	628	609	8.98
23	B₁	430	417	8.69
24	B₁	142	138	6.87
25	B₂	3248	3152	5.04
26	B₂	3226	3130	20.02
27	B₂	3200	3105	2.16
28	B₂	1563	1517	2.56
29	B₂	1329	1290	0.88
30	B₂	1213	1177	2.69
31	B₂	1104	1071	14.13
32	B₂	1082	1050	8.54
33	B₂	930	903	8.53
34	B₂	829	805	1.81
35	B₂	493	479	0.56
36	B₂	148	144	1.74

Atom	y (Å)	z (Å)
C1	0.000	-0.046
C2	0.000	1.312
C3	0.666	2.579
C4	-0.666	2.579
C5	1.174	-0.914
C6	-1.174	-0.914
C7	0.729	-2.211
C8	-0.729	-2.211
H9	1.588	3.151
H10	-1.588	3.151
H11	2.206	-0.572
H12	-2.206	-0.572
H13	1.354	-3.102
H14	-1.354	-3.102

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3578	2.7083	2.7083	1.4595	1.4595	2.2838	2.2838	3.5698	3.5698	2.2678	2.2678	3.3422	3.3422
C2	1.3578		1.4317	1.4317	2.5158	2.5158	3.5968	3.5968	2.4300	2.4300	2.9006	2.9006	4.6165	4.6165
C3	2.7083	1.4317		1.3323	3.5292	3.9475	4.7900	4.9885	1.0848	2.3254	3.5067	4.2633	5.7223	6.0292
C4	2.7083	1.4317	1.3323		3.9475	3.5292	4.9885	4.7900	2.3254	1.0848	4.2633	3.5067	6.0292	5.7223
C5	1.4595	2.5158	3.5292	3.9475		2.3475	1.3714	2.3024	4.0857	4.9140	1.0875	3.3971	2.1958	3.3431
C6	1.4595	2.5158	3.9475	3.5292	2.3475		2.3024	1.3714	4.9140	4.0857	3.3971	1.0875	3.3431	2.1958
C7	2.2838	3.5968	4.7900	4.9885	1.3714	2.3024		1.4571	5.4302	5.8407	2.2067	3.3613	1.0886	2.2649
C8	2.2838	3.5968	4.9885	4.7900	2.3024	1.3714	1.4571		5.8407	5.4302	3.3613	2.2067	2.2649	1.0886
H9	3.5698	2.4300	1.0848	2.3254	4.0857	4.9140	5.4302	5.8407		3.1754	3.7738	5.3152	6.2575	6.9103
H10	3.5698	2.4300	2.3254	1.0848	4.9140	4.0857	5.8407	5.4302	3.1754		5.3152	3.7738	6.9103	6.2575
H11	2.2678	2.9006	3.5067	4.2633	1.0875	3.3971	2.2067	3.3613	3.7738	5.3152		4.4121	2.6701	4.3674
H12	2.2678	2.9006	4.2633	3.5067	3.3971	1.0875	3.3613	2.2067	5.3152	3.7738	4.4121		4.3674	2.6701
H13	3.3422	4.6165	5.7223	6.0292	2.1958	3.3431	1.0886	2.2649	6.2575	6.9103	2.6701	4.3674		2.7071
H14	3.3422	4.6165	6.0292	5.7223	3.3431	2.1958	2.2649	1.0886	6.9103	6.2575	4.3674	2.6701	2.7071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.271	C1	C2	C4	152.271
C1	C5	C7	107.521	C1	C5	H11	125.208
C1	C6	C8	107.521	C1	C6	H12	125.208
C2	C1	C5	126.464	C2	C1	C6	126.464
C2	C3	C4	62.271	C2	C3	H9	149.567
C2	C4	C3	62.271	C2	C4	H10	149.567
C3	C2	C4	55.458	C3	C4	H10	148.162
C4	C3	H9	148.162	C5	C1	C6	107.072
C5	C7	C8	108.944	C5	C7	H13	126.018
C6	C8	C7	108.944	C6	C8	H14	126.018
C7	C5	H11	127.271	C7	C8	H14	125.038
C8	C6	H12	127.271	C8	C7	H13	125.038

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: B3LYP/aug-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	0.872
2	C	1.174
3	C	0.376
4	C	0.376
5	C	0.612
6	C	0.612
7	C	0.271
8	C	0.271
9	H	-0.725
10	H	-0.725
11	H	-0.919
12	H	-0.919
13	H	-0.637
14	H	-0.637

<r²>	272.289
(<r²>)^1/2	16.501

All results from a given calculation for C8H6 (Calicene)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)