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	hartrees
Energy at 0K	-307.378326
Energy at 298.15K	-307.383051
HF Energy	-306.313189
Nuclear repulsion energy	297.225444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3329	3185	14.99
2	A₁	3269	3127	14.06
3	A₁	3244	3103	4.10
4	A₁	1855	1775	694.88
5	A₁	1605	1535	85.90
6	A₁	1547	1480	123.14
7	A₁	1426	1364	90.60
8	A₁	1227	1174	25.06
9	A₁	1079	1032	7.86
10	A₁	1023	979	21.71
11	A₁	952	911	8.82
12	A₁	882	844	55.99
13	A₁	488	467	1.74
14	A₂	899	860	0.00
15	A₂	896	857	0.00
16	A₂	716	685	0.00
17	A₂	571	546	0.00
18	A₂	220	210	0.00
19	B₁	901	862	0.01
20	B₁	753	721	78.63
21	B₁	697	666	40.01
22	B₁	598	572	5.29
23	B₁	419	401	9.12
24	B₁	127	122	5.62
25	B₂	3290	3147	6.72
26	B₂	3260	3119	23.65
27	B₂	3234	3094	1.15
28	B₂	1630	1559	0.69
29	B₂	1373	1313	0.09
30	B₂	1236	1183	1.12
31	B₂	1132	1083	10.95
32	B₂	1099	1051	6.51
33	B₂	951	910	7.52
34	B₂	830	794	1.68
35	B₂	495	474	1.43
36	B₂	146	139	1.42

Atom	y (Å)	z (Å)
C1	0.000	-0.044
C2	0.000	1.311
C3	0.670	2.594
C4	-0.670	2.594
C5	1.180	-0.922
C6	-1.180	-0.922
C7	0.736	-2.218
C8	-0.736	-2.218
H9	1.599	3.164
H10	-1.599	3.164
H11	2.217	-0.576
H12	-2.217	-0.576
H13	1.362	-3.114
H14	-1.362	-3.114

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3550	2.7218	2.7218	1.4707	1.4707	2.2949	2.2949	3.5848	3.5848	2.2802	2.2802	3.3589	3.3589
C2	1.3550		1.4474	1.4474	2.5251	2.5251	3.6045	3.6045	2.4477	2.4477	2.9114	2.9114	4.6301	4.6301
C3	2.7218	1.4474		1.3397	3.5522	3.9726	4.8121	5.0129	1.0900	2.3391	3.5274	4.2876	5.7501	6.0592
C4	2.7218	1.4474	1.3397		3.9726	3.5522	5.0129	4.8121	2.3391	1.0900	4.2876	3.5274	6.0592	5.7501
C5	1.4707	2.5251	3.5522	3.9726		2.3609	1.3702	2.3140	4.1071	4.9414	1.0930	3.4154	2.2005	3.3578
C6	1.4707	2.5251	3.9726	3.5522	2.3609		2.3140	1.3702	4.9414	4.1071	3.4154	1.0930	3.3578	2.2005
C7	2.2949	3.6045	4.8121	5.0129	1.3702	2.3140		1.4727	5.4507	5.8668	2.2111	3.3794	1.0936	2.2823
C8	2.2949	3.6045	5.0129	4.8121	2.3140	1.3702	1.4727		5.8668	5.4507	3.3794	2.2111	2.2823	1.0936
H9	3.5848	2.4477	1.0900	2.3391	4.1071	4.9414	5.4507	5.8668		3.1973	3.7911	5.3434	6.2832	6.9419
H10	3.5848	2.4477	2.3391	1.0900	4.9414	4.1071	5.8668	5.4507	3.1973		5.3434	3.7911	6.9419	6.2832
H11	2.2802	2.9114	3.5274	4.2876	1.0930	3.4154	2.2111	3.3794	3.7911	5.3434		4.4347	2.6786	4.3884
H12	2.2802	2.9114	4.2876	3.5274	3.4154	1.0930	3.3794	2.2111	5.3434	3.7911	4.4347		4.3884	2.6786
H13	3.3589	4.6301	5.7501	6.0592	2.2005	3.3578	1.0936	2.2823	6.2832	6.9419	2.6786	4.3884		2.7248
H14	3.3589	4.6301	6.0592	5.7501	3.3578	2.2005	2.2823	1.0936	6.9419	6.2832	4.3884	2.6786	2.7248

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.432	C1	C2	C4	152.432
C1	C5	C7	107.706	C1	C5	H11	124.953
C1	C6	C8	107.706	C1	C6	H12	124.953
C2	C1	C5	126.617	C2	C1	C6	126.617
C2	C3	C4	62.432	C2	C3	H9	149.127
C2	C4	C3	62.432	C2	C4	H10	149.127
C3	C2	C4	55.135	C3	C4	H10	148.441
C4	C3	H9	148.441	C5	C1	C6	106.766
C5	C7	C8	108.911	C5	C7	H13	126.166
C6	C8	C7	108.911	C6	C8	H14	126.166
C7	C5	H11	127.341	C7	C8	H14	124.922
C8	C6	H12	127.341	C8	C7	H13	124.922

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: CCD/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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All results from a given calculation for C8H6 (Calicene)

using model chemistry: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)