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	hartrees
Energy at 0K	-305.142974
Energy at 298.15K	-305.147924
HF Energy	-304.553307
Nuclear repulsion energy	298.907391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3434	3195	7.76
2	A₁	3340	3108	17.98
3	A₁	3308	3078	1.18
4	A₁	1872	1742	599.77
5	A₁	1629	1516	66.26
6	A₁	1567	1458	118.48
7	A₁	1458	1357	82.46
8	A₁	1244	1157	35.85
9	A₁	1155	1075	2.96
10	A₁	1026	955	13.46
11	A₁	983	915	1.66
12	A₁	919	855	85.81
13	A₁	498	463	3.73
14	A₂	953	887	0.00
15	A₂	943	877	0.00
16	A₂	754	701	0.00
17	A₂	615	572	0.00
18	A₂	230	214	0.00
19	B₁	959	893	0.08
20	B₁	776	722	142.63
21	B₁	720	670	58.66
22	B₁	631	588	14.90
23	B₁	428	398	5.55
24	B₁	133	123	6.35
25	B₂	3390	3155	8.42
26	B₂	3326	3095	22.70
27	B₂	3301	3072	0.14
28	B₂	1661	1546	0.02
29	B₂	1403	1306	0.09
30	B₂	1257	1169	0.62
31	B₂	1187	1105	23.08
32	B₂	1174	1092	2.88
33	B₂	979	911	2.43
34	B₂	896	834	1.20
35	B₂	512	476	1.22
36	B₂	159	148	1.57

Atom	y (Å)	z (Å)
C1	0.000	-0.035
C2	0.000	1.296
C3	0.663	2.584
C4	-0.663	2.584
C5	1.178	-0.922
C6	-1.178	-0.922
C7	0.740	-2.204
C8	-0.740	-2.204
H9	1.574	3.140
H10	-1.574	3.140
H11	2.200	-0.580
H12	-2.200	-0.580
H13	1.349	-3.091
H14	-1.349	-3.091

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3310	2.7017	2.7017	1.4752	1.4752	2.2918	2.2918	3.5441	3.5441	2.2662	2.2662	3.3412	3.3412
C2	1.3310		1.4487	1.4487	2.5121	2.5121	3.5775	3.5775	2.4248	2.4248	2.8911	2.8911	4.5904	4.5904
C3	2.7017	1.4487		1.3255	3.5444	3.9606	4.7890	4.9895	1.0677	2.3051	3.5179	4.2669	5.7172	6.0219
C4	2.7017	1.4487	1.3255		3.9606	3.5444	4.9895	4.7890	2.3051	1.0677	4.2669	3.5179	6.0219	5.7172
C5	1.4752	2.5121	3.5444	3.9606		2.3567	1.3547	2.3067	4.0820	4.9074	1.0771	3.3953	2.1758	3.3309
C6	1.4752	2.5121	3.9606	3.5444	2.3567		2.3067	1.3547	4.9074	4.0820	3.3953	1.0771	3.3309	2.1758
C7	2.2918	3.5775	4.7890	4.9895	1.3547	2.3067		1.4790	5.4093	5.8238	2.1839	3.3579	1.0768	2.2697
C8	2.2918	3.5775	4.9895	4.7890	2.3067	1.3547	1.4790		5.8238	5.4093	3.3579	2.1839	2.2697	1.0768
H9	3.5441	2.4248	1.0677	2.3051	4.0820	4.9074	5.4093	5.8238		3.1484	3.7727	5.2994	6.2359	6.8836
H10	3.5441	2.4248	2.3051	1.0677	4.9074	4.0820	5.8238	5.4093	3.1484		5.2994	3.7727	6.8836	6.2359
H11	2.2662	2.8911	3.5179	4.2669	1.0771	3.3953	2.1839	3.3579	3.7727	5.2994		4.3992	2.6513	4.3478
H12	2.2662	2.8911	4.2669	3.5179	3.3953	1.0771	3.3579	2.1839	5.2994	3.7727	4.3992		4.3478	2.6513
H13	3.3412	4.5904	5.7172	6.0219	2.1758	3.3309	1.0768	2.2697	6.2359	6.8836	2.6513	4.3478		2.6990
H14	3.3412	4.5904	6.0219	5.7172	3.3309	2.1758	2.2697	1.0768	6.8836	6.2359	4.3478	2.6513	2.6990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.775	C1	C2	C4	152.775
C1	C5	C7	108.085	C1	C5	H11	124.483
C1	C6	C8	108.085	C1	C6	H12	124.483
C2	C1	C5	126.986	C2	C1	C6	126.986
C2	C3	C4	62.775	C2	C3	H9	148.612
C2	C4	C3	62.775	C2	C4	H10	148.612
C3	C2	C4	54.450	C3	C4	H10	148.613
C4	C3	H9	148.613	C5	C1	C6	106.027
C5	C7	C8	108.901	C5	C7	H13	126.594
C6	C8	C7	108.901	C6	C8	H14	126.594
C7	C5	H11	127.431	C7	C8	H14	124.505
C8	C6	H12	127.431	C8	C7	H13	124.505

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: CID/3-21G*

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: CID/3-21G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)