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	hartrees
Energy at 0K	-307.334507
Energy at 298.15K	-307.339079
HF Energy	-306.288783
Nuclear repulsion energy	299.115604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3338	3152	8.51
2	A₁	3256	3075	17.54
3	A₁	3232	3052	6.29
4	A₁	1863	1759	613.28
5	A₁	1621	1531	84.86
6	A₁	1559	1472	96.17
7	A₁	1446	1366	84.10
8	A₁	1239	1170	23.47
9	A₁	1112	1050	6.36
10	A₁	1036	978	16.85
11	A₁	973	919	7.46
12	A₁	897	847	56.28
13	A₁	493	466	1.59
14	A₂	869	821	0.00
15	A₂	841	795	0.00
16	A₂	690	652	0.00
17	A₂	559	528	0.00
18	A₂	221	209	0.00
19	B₁	868	820	0.27
20	B₁	729	688	106.23
21	B₁	655	619	30.03
22	B₁	575	543	5.09
23	B₁	391	369	8.50
24	B₁	119	112	4.66
25	B₂	3299	3116	2.87
26	B₂	3248	3067	28.64
27	B₂	3224	3044	1.15
28	B₂	1641	1550	0.09
29	B₂	1382	1305	0.09
30	B₂	1260	1190	1.10
31	B₂	1145	1081	15.84
32	B₂	1128	1066	4.42
33	B₂	971	917	5.47
34	B₂	841	794	1.71
35	B₂	502	474	1.44
36	B₂	148	140	1.43

Atom	y (Å)	z (Å)
C1	0.000	-0.042
C2	0.000	1.305
C3	0.664	2.577
C4	-0.664	2.577
C5	1.174	-0.916
C6	-1.174	-0.916
C7	0.733	-2.204
C8	-0.733	-2.204
H9	1.588	3.139
H10	-1.588	3.139
H11	2.204	-0.571
H12	-2.204	-0.571
H13	1.353	-3.097
H14	-1.353	-3.097

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3468	2.7021	2.7021	1.4638	1.4638	2.2824	2.2824	3.5557	3.5557	2.2668	2.2668	3.3403	3.3403
C2	1.3468		1.4352	1.4352	2.5120	2.5120	3.5841	3.5841	2.4264	2.4264	2.8942	2.8942	4.6043	4.6043
C3	2.7021	1.4352		1.3278	3.5302	3.9473	4.7813	4.9807	1.0815	2.3209	3.5045	4.2586	5.7152	6.0212
C4	2.7021	1.4352	1.3278		3.9473	3.5302	4.9807	4.7813	2.3209	1.0815	4.2586	3.5045	6.0212	5.7152
C5	1.4638	2.5120	3.5302	3.9473		2.3487	1.3614	2.3011	4.0763	4.9066	1.0863	3.3963	2.1877	3.3376
C6	1.4638	2.5120	3.9473	3.5302	2.3487		2.3011	1.3614	4.9066	4.0763	3.3963	1.0863	3.3376	2.1877
C7	2.2824	3.5841	4.7813	4.9807	1.3614	2.3011		1.4654	5.4111	5.8252	2.1983	3.3605	1.0868	2.2683
C8	2.2824	3.5841	4.9807	4.7813	2.3011	1.3614	1.4654		5.8252	5.4111	3.3605	2.1983	2.2683	1.0868
H9	3.5557	2.4264	1.0815	2.3209	4.0763	4.9066	5.4111	5.8252		3.1757	3.7609	5.3052	6.2402	6.8942
H10	3.5557	2.4264	2.3209	1.0815	4.9066	4.0763	5.8252	5.4111	3.1757		5.3052	3.7609	6.8942	6.2402
H11	2.2668	2.8942	3.5045	4.2586	1.0863	3.3963	2.1983	3.3605	3.7609	5.3052		4.4087	2.6655	4.3624
H12	2.2668	2.8942	4.2586	3.5045	3.3963	1.0863	3.3605	2.1983	5.3052	3.7609	4.4087		4.3624	2.6655
H13	3.3403	4.6043	5.7152	6.0212	2.1877	3.3376	1.0868	2.2683	6.2402	6.8942	2.6655	4.3624		2.7051
H14	3.3403	4.6043	6.0212	5.7152	3.3376	2.1877	2.2683	1.0868	6.8942	6.2402	4.3624	2.6655	2.7051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.446	C1	C2	C4	152.446
C1	C5	C7	107.722	C1	C5	H11	124.818
C1	C6	C8	107.722	C1	C6	H12	124.818
C2	C1	C5	126.652	C2	C1	C6	126.652
C2	C3	C4	62.446	C2	C3	H9	148.875
C2	C4	C3	62.446	C2	C4	H10	148.875
C3	C2	C4	55.109	C3	C4	H10	148.680
C4	C3	H9	148.680	C5	C1	C6	106.696
C5	C7	C8	108.930	C5	C7	H13	126.296
C6	C8	C7	108.930	C6	C8	H14	126.296
C7	C5	H11	127.460	C7	C8	H14	124.774
C8	C6	H12	127.460	C8	C7	H13	124.774

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: CCSD/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: CCSD/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)