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	hartrees
Energy at 0K	-302.999937
Energy at 298.15K	-303.004362
HF Energy	-302.507410
Nuclear repulsion energy	294.057021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3590	3130	45.06
2	A₁	3555	3099	0.00
3	A₁	3526	3074	11.16
4	A₁	2001	1744	354.11
5	A₁	1646	1436	51.21
6	A₁	1638	1428	80.67
7	A₁	1529	1333	42.19
8	A₁	1300	1133	0.08
9	A₁	1169	1019	5.95
10	A₁	1078	940	19.95
11	A₁	1025	894	3.66
12	A₁	923	805	52.06
13	A₁	505	441	1.86
14	A₂	988	862	0.00
15	A₂	934	814	0.00
16	A₂	798	696	0.00
17	A₂	610	531	0.00
18	A₂	241	210	0.00
19	B₁	998	870	0.00
20	B₁	815	711	17.09
21	B₁	713	621	32.36
22	B₁	632	551	1.22
23	B₁	416	363	0.86
24	B₁	136	119	2.49
25	B₂	3546	3091	0.15
26	B₂	3537	3083	43.93
27	B₂	3519	3068	1.21
28	B₂	1706	1488	0.41
29	B₂	1448	1262	0.28
30	B₂	1312	1144	0.12
31	B₂	1238	1079	13.44
32	B₂	1181	1030	0.03
33	B₂	998	870	1.29
34	B₂	871	760	1.11
35	B₂	529	461	0.39
36	B₂	150	131	0.65

Atom	y (Å)	z (Å)
C1	0.000	-0.038
C2	0.000	1.317
C3	0.677	2.628
C4	-0.677	2.628
C5	1.194	-0.941
C6	-1.194	-0.941
C7	0.747	-2.238
C8	-0.747	-2.238
H9	1.608	3.210
H10	-1.608	3.210
H11	2.235	-0.592
H12	-2.235	-0.592
H13	1.369	-3.144
H14	-1.369	-3.144

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3547	2.7510	2.7510	1.4972	1.4972	2.3237	2.3237	3.6246	3.6246	2.3030	2.3030	3.3944	3.3944
C2	1.3547		1.4762	1.4762	2.5542	2.5542	3.6326	3.6326	2.4842	2.4842	2.9395	2.9395	4.6662	4.6662
C3	2.7510	1.4762		1.3548	3.6066	4.0303	4.8669	5.0707	1.0974	2.3580	3.5775	4.3423	5.8138	6.1244
C4	2.7510	1.4762	1.3548		4.0303	3.6066	5.0707	4.8669	2.3580	1.0974	4.3423	3.5775	6.1244	5.8138
C5	1.4972	2.5542	3.6066	4.0303		2.3885	1.3718	2.3351	4.1722	5.0086	1.0979	3.4472	2.2101	3.3796
C6	1.4972	2.5542	4.0303	3.6066	2.3885		2.3351	1.3718	5.0086	4.1722	3.4472	1.0979	3.3796	2.2101
C7	2.3237	3.6326	4.8669	5.0707	1.3718	2.3351		1.4950	5.5162	5.9359	2.2186	3.4067	1.0986	2.3019
C8	2.3237	3.6326	5.0707	4.8669	2.3351	1.3718	1.4950		5.9359	5.5162	3.4067	2.2186	2.3019	1.0986
H9	3.6246	2.4842	1.0974	2.3580	4.1722	5.0086	5.5162	5.9359		3.2150	3.8544	5.4064	6.3594	7.0173
H10	3.6246	2.4842	2.3580	1.0974	5.0086	4.1722	5.9359	5.5162	3.2150		5.4064	3.8544	7.0173	6.3594
H11	2.3030	2.9395	3.5775	4.3423	1.0979	3.4472	2.2186	3.4067	3.8544	5.4064		4.4706	2.6952	4.4159
H12	2.3030	2.9395	4.3423	3.5775	3.4472	1.0979	3.4067	2.2186	5.4064	3.8544	4.4706		4.4159	2.6952
H13	3.3944	4.6662	5.8138	6.1244	2.2101	3.3796	1.0986	2.3019	6.3594	7.0173	2.6952	4.4159		2.7371
H14	3.3944	4.6662	6.1244	5.8138	3.3796	2.2101	2.3019	1.0986	7.0173	6.3594	4.4159	2.6952	2.7371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.684	C1	C2	C4	152.684
C1	C5	C7	108.092	C1	C5	H11	124.380
C1	C6	C8	108.092	C1	C6	H12	124.380
C2	C1	C5	127.097	C2	C1	C6	127.097
C2	C3	C4	62.684	C2	C3	H9	149.367
C2	C4	C3	62.684	C2	C4	H10	149.367
C3	C2	C4	54.632	C3	C4	H10	147.949
C4	C3	H9	147.949	C5	C1	C6	105.807
C5	C7	C8	109.005	C5	C7	H13	126.568
C6	C8	C7	109.005	C6	C8	H14	126.568
C7	C5	H11	127.528	C7	C8	H14	124.427
C8	C6	H12	127.528	C8	C7	H13	124.427

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: MP2/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₈H₆ (Calicene)