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	hartrees
Energy at 0K	-305.246120
Energy at 298.15K	-305.250542
HF Energy	-304.548106
Nuclear repulsion energy	296.333508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3340	3177	4.12
2	A₁	3261	3102	16.67
3	A₁	3232	3074	1.41
4	A₁	1799	1712	447.15
5	A₁	1508	1434	21.78
6	A₁	1470	1398	21.47
7	A₁	1397	1329	71.06
8	A₁	1191	1133	40.79
9	A₁	1118	1063	1.81
10	A₁	997	949	12.41
11	A₁	950	904	1.30
12	A₁	889	845	58.20
13	A₁	475	451	3.07
14	A₂	840	799	0.00
15	A₂	826	786	0.00
16	A₂	659	627	0.00
17	A₂	576	548	0.00
18	A₂	214	203	0.00
19	B₁	849	808	1.49
20	B₁	693	660	142.53
21	B₁	613	583	30.17
22	B₁	571	543	20.01
23	B₁	352	335	4.63
24	B₁	121	115	5.65
25	B₂	3301	3140	5.04
26	B₂	3248	3089	20.24
27	B₂	3225	3068	0.01
28	B₂	1544	1468	0.15
29	B₂	1350	1284	0.46
30	B₂	1201	1142	0.05
31	B₂	1131	1076	22.77
32	B₂	1124	1069	0.50
33	B₂	895	851	3.70
34	B₂	863	821	0.71
35	B₂	488	464	1.67
36	B₂	153	145	1.40

Atom	y (Å)	z (Å)
C1	0.000	-0.039
C2	0.000	1.304
C3	0.674	2.605
C4	-0.674	2.605
C5	1.187	-0.924
C6	-1.187	-0.924
C7	0.741	-2.226
C8	-0.741	-2.226
H9	1.589	3.170
H10	-1.589	3.170
H11	2.214	-0.579
H12	-2.214	-0.579
H13	1.358	-3.116
H14	-1.358	-3.116

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3430	2.7290	2.7290	1.4808	1.4808	2.3087	2.3087	3.5805	3.5805	2.2788	2.2788	3.3635	3.3635
C2	1.3430		1.4656	1.4656	2.5247	2.5247	3.6064	3.6064	2.4506	2.4506	2.9061	2.9061	4.6241	4.6241
C3	2.7290	1.4656		1.3477	3.5669	3.9902	4.8314	5.0340	1.0749	2.3320	3.5368	4.2985	5.7625	6.0718
C4	2.7290	1.4656	1.3477		3.9902	3.5669	5.0340	4.8314	2.3320	1.0749	4.2985	3.5368	6.0718	5.7625
C5	1.4808	2.5247	3.5669	3.9902		2.3740	1.3754	2.3263	4.1136	4.9463	1.0837	3.4186	2.1987	3.3588
C6	1.4808	2.5247	3.9902	3.5669	2.3740		2.3263	1.3754	4.9463	4.1136	3.4186	1.0837	3.3588	2.1987
C7	2.3087	3.6064	4.8314	5.0340	1.3754	2.3263		1.4826	5.4613	5.8768	2.2095	3.3834	1.0834	2.2803
C8	2.3087	3.6064	5.0340	4.8314	2.3263	1.3754	1.4826		5.8768	5.4613	3.3834	2.2095	2.2803	1.0834
H9	3.5805	2.4506	1.0749	2.3320	4.1136	4.9463	5.4613	5.8768		3.1776	3.7998	5.3394	6.2902	6.9423
H10	3.5805	2.4506	2.3320	1.0749	4.9463	4.1136	5.8768	5.4613	3.1776		5.3394	3.7998	6.9423	6.2902
H11	2.2788	2.9061	3.5368	4.2985	1.0837	3.4186	2.2095	3.3834	3.7998	5.3394		4.4281	2.6785	4.3817
H12	2.2788	2.9061	4.2985	3.5368	3.4186	1.0837	3.3834	2.2095	5.3394	3.7998	4.4281		4.3817	2.6785
H13	3.3635	4.6241	5.7625	6.0718	2.1987	3.3588	1.0834	2.2803	6.2902	6.9423	2.6785	4.3817		2.7157
H14	3.3635	4.6241	6.0718	5.7625	3.3588	2.1987	2.2803	1.0834	6.9423	6.2902	4.3817	2.6785	2.7157

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.627	C1	C2	C4	152.627
C1	C5	C7	107.806	C1	C5	H11	124.672
C1	C6	C8	107.806	C1	C6	H12	124.672
C2	C1	C5	126.714	C2	C1	C6	126.714
C2	C3	C4	62.627	C2	C3	H9	149.031
C2	C4	C3	62.627	C2	C4	H10	149.031
C3	C2	C4	54.745	C3	C4	H10	148.341
C4	C3	H9	148.341	C5	C1	C6	106.571
C5	C7	C8	108.909	C5	C7	H13	126.402
C6	C8	C7	108.909	C6	C8	H14	126.402
C7	C5	H11	127.522	C7	C8	H14	124.689
C8	C6	H12	127.522	C8	C7	H13	124.689

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)