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	hartrees
Energy at 0K	-307.336956
Energy at 298.15K	-307.341521
HF Energy	-306.288608
Nuclear repulsion energy	299.007814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3336	3177	8.06
2	A₁	3253	3098	17.91
3	A₁	3229	3075	6.20
4	A₁	1855	1766	607.10
5	A₁	1614	1537	82.76
6	A₁	1554	1480	98.50
7	A₁	1444	1376	84.61
8	A₁	1236	1177	22.47
9	A₁	1110	1057	6.82
10	A₁	1035	985	16.30
11	A₁	972	926	7.54
12	A₁	896	853	55.38
13	A₁	492	468	1.46
14	A₂	868	827	0.00
15	A₂	841	801	0.00
16	A₂	691	658	0.00
17	A₂	559	533	0.00
18	A₂	220	210	0.00
19	B₁	867	826	0.24
20	B₁	729	694	105.50
21	B₁	655	624	30.41
22	B₁	575	548	5.20
23	B₁	391	372	8.35
24	B₁	119	113	4.68
25	B₂	3297	3140	2.68
26	B₂	3245	3090	29.41
27	B₂	3221	3067	1.20
28	B₂	1636	1558	0.06
29	B₂	1380	1315	0.12
30	B₂	1259	1198	1.13
31	B₂	1142	1087	16.73
32	B₂	1127	1073	3.96
33	B₂	968	921	5.12
34	B₂	841	801	1.65
35	B₂	501	477	1.38
36	B₂	148	141	1.42

Atom	y (Å)	z (Å)
C1	0.000	-0.043
C2	0.000	1.305
C3	0.664	2.578
C4	-0.664	2.578
C5	1.174	-0.916
C6	-1.174	-0.916
C7	0.733	-2.205
C8	-0.733	-2.205
H9	1.588	3.140
H10	-1.588	3.140
H11	2.205	-0.571
H12	-2.205	-0.571
H13	1.353	-3.098
H14	-1.353	-3.098

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3480	2.7036	2.7036	1.4638	1.4638	2.2830	2.2830	3.5575	3.5575	2.2670	2.2670	3.3411	3.3411
C2	1.3480		1.4357	1.4357	2.5130	2.5130	3.5859	3.5859	2.4271	2.4271	2.8949	2.8949	4.6061	4.6061
C3	2.7036	1.4357		1.3287	3.5314	3.9487	4.7835	4.9829	1.0817	2.3219	3.5055	4.2599	5.7173	6.0235
C4	2.7036	1.4357	1.3287		3.9487	3.5314	4.9829	4.7835	2.3219	1.0817	4.2599	3.5055	6.0235	5.7173
C5	1.4638	2.5130	3.5314	3.9487		2.3490	1.3622	2.3018	4.0778	4.9083	1.0865	3.3967	2.1885	3.3386
C6	1.4638	2.5130	3.9487	3.5314	2.3490		2.3018	1.3622	4.9083	4.0778	3.3967	1.0865	3.3386	2.1885
C7	2.2830	3.5859	4.7835	4.9829	1.3622	2.3018		1.4656	5.4134	5.8276	2.1991	3.3613	1.0870	2.2688
C8	2.2830	3.5859	4.9829	4.7835	2.3018	1.3622	1.4656		5.8276	5.4134	3.3613	2.1991	2.2688	1.0870
H9	3.5575	2.4271	1.0817	2.3219	4.0778	4.9083	5.4134	5.8276		3.1768	3.7622	5.3067	6.2425	6.8967
H10	3.5575	2.4271	2.3219	1.0817	4.9083	4.0778	5.8276	5.4134	3.1768		5.3067	3.7622	6.8967	6.2425
H11	2.2670	2.8949	3.5055	4.2599	1.0865	3.3967	2.1991	3.3613	3.7622	5.3067		4.4092	2.6663	4.3636
H12	2.2670	2.8949	4.2599	3.5055	3.3967	1.0865	3.3613	2.1991	5.3067	3.7622	4.4092		4.3636	2.6663
H13	3.3411	4.6061	5.7173	6.0235	2.1885	3.3386	1.0870	2.2688	6.2425	6.8967	2.6663	4.3636		2.7061
H14	3.3411	4.6061	6.0235	5.7173	3.3386	2.1885	2.2688	1.0870	6.8967	6.2425	4.3636	2.6663	2.7061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.437	C1	C2	C4	152.437
C1	C5	C7	107.725	C1	C5	H11	124.820
C1	C6	C8	107.725	C1	C6	H12	124.820
C2	C1	C5	126.644	C2	C1	C6	126.644
C2	C3	C4	62.437	C2	C3	H9	148.890
C2	C4	C3	62.437	C2	C4	H10	148.890
C3	C2	C4	55.127	C3	C4	H10	148.674
C4	C3	H9	148.674	C5	C1	C6	106.713
C5	C7	C8	108.919	C5	C7	H13	126.290
C6	C8	C7	108.919	C6	C8	H14	126.290
C7	C5	H11	127.456	C7	C8	H14	124.791
C8	C6	H12	127.456	C8	C7	H13	124.791

All results from a given calculation for C₈H₆ (Calicene)

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

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)