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	hartrees
Energy at 0K	-308.021346
Energy at 298.15K	-308.025923
HF Energy	-308.021346
Nuclear repulsion energy	299.178975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3208	3186	8.13
2	A₁	3160	3139	9.35
3	A₁	3138	3116	10.28
4	A₁	1774	1762	460.89
5	A₁	1541	1530	86.92
6	A₁	1448	1438	51.82
7	A₁	1365	1356	79.69
8	A₁	1191	1183	24.05
9	A₁	1044	1037	9.42
10	A₁	1004	997	6.18
11	A₁	918	911	16.26
12	A₁	861	855	25.31
13	A₁	477	474	0.00
14	A₂	889	883	0.00
15	A₂	867	861	0.00
16	A₂	666	661	0.00
17	A₂	575	571	0.00
18	A₂	203	202	0.00
19	B₁	844	838	0.00
20	B₁	728	723	65.67
21	B₁	695	690	61.16
22	B₁	615	611	7.41
23	B₁	421	418	8.32
24	B₁	132	131	6.17
25	B₂	3169	3147	2.43
26	B₂	3154	3132	22.64
27	B₂	3127	3105	2.65
28	B₂	1528	1517	0.95
29	B₂	1298	1289	0.32
30	B₂	1188	1180	2.09
31	B₂	1070	1063	18.35
32	B₂	1060	1053	4.79
33	B₂	905	898	8.57
34	B₂	809	803	1.45
35	B₂	480	476	0.82
36	B₂	143	142	1.77

Atom	y (Å)	z (Å)
C1	0.000	-0.048
C2	0.000	1.308
C3	0.665	2.574
C4	-0.665	2.574
C5	1.172	-0.911
C6	-1.172	-0.911
C7	0.727	-2.207
C8	-0.727	-2.207
H9	1.587	3.147
H10	-1.587	3.147
H11	2.203	-0.566
H12	-2.203	-0.566
H13	1.351	-3.099
H14	-1.351	-3.099

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3557	2.7050	2.7050	1.4559	1.4559	2.2787	2.2787	3.5669	3.5669	2.2634	2.2634	3.3369	3.3369
C2	1.3557		1.4303	1.4303	2.5098	2.5098	3.5898	3.5898	2.4287	2.4287	2.8925	2.8925	4.6093	4.6093
C3	2.7050	1.4303		1.3304	3.5222	3.9401	4.7821	4.9801	1.0848	2.3234	3.4968	4.2532	5.7145	6.0208
C4	2.7050	1.4303	1.3304		3.9401	3.5222	4.9801	4.7821	2.3234	1.0848	4.2532	3.4968	6.0208	5.7145
C5	1.4559	2.5098	3.5222	3.9401		2.3444	1.3707	2.2990	4.0792	4.9070	1.0873	3.3931	2.1950	3.3395
C6	1.4559	2.5098	3.9401	3.5222	2.3444		2.2990	1.3707	4.9070	4.0792	3.3931	1.0873	3.3395	2.1950
C7	2.2787	3.5898	4.7821	4.9801	1.3707	2.2990		1.4531	5.4230	5.8326	2.2079	3.3582	1.0884	2.2606
C8	2.2787	3.5898	4.9801	4.7821	2.2990	1.3707	1.4531		5.8326	5.4230	3.3582	2.2079	2.2606	1.0884
H9	3.5669	2.4287	1.0848	2.3234	4.0792	4.9070	5.4230	5.8326		3.1731	3.7639	5.3056	6.2502	6.9021
H10	3.5669	2.4287	2.3234	1.0848	4.9070	4.0792	5.8326	5.4230	3.1731		5.3056	3.7639	6.9021	6.2502
H11	2.2634	2.8925	3.4968	4.2532	1.0873	3.3931	2.2079	3.3582	3.7639	5.3056		4.4066	2.6724	4.3643
H12	2.2634	2.8925	4.2532	3.4968	3.3931	1.0873	3.3582	2.2079	5.3056	3.7639	4.4066		4.3643	2.6724
H13	3.3369	4.6093	5.7145	6.0208	2.1950	3.3395	1.0884	2.2606	6.2502	6.9021	2.6724	4.3643		2.7018
H14	3.3369	4.6093	6.0208	5.7145	3.3395	2.1950	2.2606	1.0884	6.9021	6.2502	4.3643	2.6724	2.7018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.286	C1	C2	C4	152.286
C1	C5	C7	107.404	C1	C5	H11	125.116
C1	C6	C8	107.404	C1	C6	H12	125.116
C2	C1	C5	126.378	C2	C1	C6	126.378
C2	C3	C4	62.286	C2	C3	H9	149.574
C2	C4	C3	62.286	C2	C4	H10	149.574
C3	C2	C4	55.428	C3	C4	H10	148.140
C4	C3	H9	148.140	C5	C1	C6	107.244
C5	C7	C8	108.974	C5	C7	H13	126.017
C6	C8	C7	108.974	C6	C8	H14	126.017
C7	C5	H11	127.480	C7	C8	H14	125.008
C8	C6	H12	127.480	C8	C7	H13	125.008

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: PBEPBEultrafine/cc-pVTZ

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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Number	Element	Mulliken
1	C	0.118
2	C	0.145
3	C	-0.110
4	C	-0.110
5	C	-0.184
6	C	-0.184
7	C	-0.123
8	C	-0.123
9	H	0.128
10	H	0.128
11	H	0.074
12	H	0.074
13	H	0.084
14	H	0.084

<r²>	271.038
(<r²>)^1/2	16.463

All results from a given calculation for C8H6 (Calicene)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)