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	hartrees
Energy at 0K	-307.405350
Energy at 298.15K	-307.410072
HF Energy	-306.313199
Nuclear repulsion energy	297.225754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3328	3328	14.29
2	A₁	3268	3268	14.28
3	A₁	3243	3243	4.66
4	A₁	1843	1843	656.00
5	A₁	1595	1595	77.68
6	A₁	1542	1542	114.52
7	A₁	1423	1423	85.45
8	A₁	1224	1224	22.17
9	A₁	1077	1077	7.97
10	A₁	1021	1021	19.09
11	A₁	951	951	8.64
12	A₁	881	881	52.19
13	A₁	487	487	1.37
14	A₂	898	898	0.00
15	A₂	893	893	0.00
16	A₂	719	719	0.00
17	A₂	570	570	0.00
18	A₂	219	219	0.00
19	B₁	901	901	0.00
20	B₁	755	755	76.39
21	B₁	700	700	41.00
22	B₁	599	599	5.47
23	B₁	421	421	8.99
24	B₁	128	128	5.59
25	B₂	3289	3289	6.05
26	B₂	3259	3259	24.26
27	B₂	3233	3233	1.27
28	B₂	1621	1621	0.32
29	B₂	1368	1368	0.28
30	B₂	1233	1233	1.25
31	B₂	1125	1125	12.47
32	B₂	1097	1097	6.12
33	B₂	945	945	6.67
34	B₂	829	829	1.75
35	B₂	494	494	1.29
36	B₂	145	145	1.44

Atom	y (Å)	z (Å)
C1	0.000	-0.045
C2	0.000	1.312
C3	0.670	2.594
C4	-0.670	2.594
C5	1.180	-0.921
C6	-1.180	-0.921
C7	0.736	-2.218
C8	-0.736	-2.218
H9	1.599	3.163
H10	-1.599	3.163
H11	2.216	-0.576
H12	-2.216	-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		1.3564	2.7226	2.7226	1.4698	1.4698	2.2948	2.2948	3.5847	3.5847	2.2788	2.2788	3.3580	3.3580
C2	1.3564		1.4470	1.4470	2.5254	2.5254	3.6058	3.6058	2.4467	2.4467	2.9107	2.9107	4.6306	4.6306
C3	2.7226	1.4470		1.3405	3.5519	3.9724	4.8127	5.0136	1.0894	2.3395	3.5264	4.2868	5.7499	6.0592
C4	2.7226	1.4470	1.3405		3.9724	3.5519	5.0136	4.8127	2.3395	1.0894	4.2868	3.5264	6.0592	5.7499
C5	1.4698	2.5254	3.5519	3.9724		2.3599	1.3709	2.3140	4.1062	4.9403	1.0923	3.4136	2.2004	3.3574
C6	1.4698	2.5254	3.9724	3.5519	2.3599		2.3140	1.3709	4.9403	4.1062	3.4136	1.0923	3.3574	2.2004
C7	2.2948	3.6058	4.8127	5.0136	1.3709	2.3140		1.4726	5.4505	5.8666	2.2110	3.3787	1.0929	2.2819
C8	2.2948	3.6058	5.0136	4.8127	2.3140	1.3709	1.4726		5.8666	5.4505	3.3787	2.2110	2.2819	1.0929
H9	3.5847	2.4467	1.0894	2.3395	4.1062	4.9403	5.4505	5.8666		3.1977	3.7897	5.3418	6.2820	6.9410
H10	3.5847	2.4467	2.3395	1.0894	4.9403	4.1062	5.8666	5.4505	3.1977		5.3418	3.7897	6.9410	6.2820
H11	2.2788	2.9107	3.5264	4.2868	1.0923	3.4136	2.2110	3.3787	3.7897	5.3418		4.4322	2.6782	4.3875
H12	2.2788	2.9107	4.2868	3.5264	3.4136	1.0923	3.3787	2.2110	5.3418	3.7897	4.4322		4.3875	2.6782
H13	3.3580	4.6306	5.7499	6.0592	2.2004	3.3574	1.0929	2.2819	6.2820	6.9410	2.6782	4.3875		2.7248
H14	3.3580	4.6306	6.0592	5.7499	3.3574	2.2004	2.2819	1.0929	6.9410	6.2820	4.3875	2.6782	2.7248

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.406	C1	C2	C4	152.406
C1	C5	C7	107.719	C1	C5	H11	124.949
C1	C6	C8	107.719	C1	C6	H12	124.949
C2	C1	C5	126.602	C2	C1	C6	126.602
C2	C3	C4	62.406	C2	C3	H9	149.116
C2	C4	C3	62.406	C2	C4	H10	149.116
C3	C2	C4	55.187	C3	C4	H10	148.478
C4	C3	H9	148.478	C5	C1	C6	106.797
C5	C7	C8	108.882	C5	C7	H13	126.166
C6	C8	C7	108.882	C6	C8	H14	126.166
C7	C5	H11	127.331	C7	C8	H14	124.952
C8	C6	H12	127.331	C8	C7	H13	124.952

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: CCSD=FULL/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: CCSD=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)