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	hartrees
Energy at 0K	-307.939589
Energy at 298.15K	-307.944147
HF Energy	-307.939589
Nuclear repulsion energy	298.666006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3231	3198	6.97
2	A₁	3176	3143	9.02
3	A₁	3152	3119	9.58
4	A₁	1788	1769	434.00
5	A₁	1552	1536	85.35
6	A₁	1457	1442	52.78
7	A₁	1367	1353	72.43
8	A₁	1194	1182	19.89
9	A₁	1050	1039	8.06
10	A₁	1007	997	6.36
11	A₁	926	917	10.41
12	A₁	862	853	28.24
13	A₁	477	472	0.01
14	A₂	891	882	0.00
15	A₂	856	847	0.00
16	A₂	666	659	0.00
17	A₂	570	565	0.00
18	A₂	203	201	0.00
19	B₁	834	826	0.06
20	B₁	741	733	49.32
21	B₁	710	702	50.35
22	B₁	622	615	2.68
23	B₁	424	420	6.77
24	B₁	133	131	4.91
25	B₂	3190	3157	2.41
26	B₂	3169	3136	22.15
27	B₂	3140	3108	3.04
28	B₂	1535	1519	0.43
29	B₂	1297	1284	0.18
30	B₂	1185	1173	1.04
31	B₂	1070	1059	21.74
32	B₂	1063	1052	0.68
33	B₂	900	891	7.11
34	B₂	802	794	1.45
35	B₂	483	478	0.89
36	B₂	141	140	1.63

Atom	y (Å)	z (Å)
C1	0.000	-0.048
C2	0.000	1.309
C3	0.667	2.579
C4	-0.667	2.579
C5	1.175	-0.913
C6	-1.175	-0.913
C7	0.728	-2.210
C8	-0.728	-2.210
H9	1.591	3.149
H10	-1.591	3.149
H11	2.206	-0.562
H12	-2.206	-0.562
H13	1.352	-3.105
H14	-1.352	-3.105

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3566	2.7095	2.7095	1.4589	1.4589	2.2822	2.2822	3.5707	3.5707	2.2651	2.2651	3.3431	3.3431
C2	1.3566		1.4340	1.4340	2.5132	2.5132	3.5940	3.5940	2.4325	2.4325	2.8926	2.8926	4.6165	4.6165
C3	2.7095	1.4340		1.3334	3.5281	3.9472	4.7895	4.9881	1.0861	2.3285	3.4975	4.2563	5.7249	6.0315
C4	2.7095	1.4340	1.3334		3.9472	3.5281	4.9881	4.7895	2.3285	1.0861	4.2563	3.4975	6.0315	5.7249
C5	1.4589	2.5132	3.5281	3.9472		2.3496	1.3725	2.3034	4.0831	4.9140	1.0892	3.3989	2.1996	3.3453
C6	1.4589	2.5132	3.9472	3.5281	2.3496		2.3034	1.3725	4.9140	4.0831	3.3989	1.0892	3.3453	2.1996
C7	2.2822	3.5940	4.7895	4.9881	1.3725	2.3034		1.4565	5.4286	5.8399	2.2138	3.3655	1.0906	2.2644
C8	2.2822	3.5940	4.9881	4.7895	2.3034	1.3725	1.4565		5.8399	5.4286	3.3655	2.2138	2.2644	1.0906
H9	3.5707	2.4325	1.0861	2.3285	4.0831	4.9140	5.4286	5.8399		3.1816	3.7619	5.3093	6.2589	6.9120
H10	3.5707	2.4325	2.3285	1.0861	4.9140	4.0831	5.8399	5.4286	3.1816		5.3093	3.7619	6.9120	6.2589
H11	2.2651	2.8926	3.4975	4.2563	1.0892	3.3989	2.2138	3.3655	3.7619	5.3093		4.4119	2.6826	4.3733
H12	2.2651	2.8926	4.2563	3.4975	3.3989	1.0892	3.3655	2.2138	5.3093	3.7619	4.4119		4.3733	2.6826
H13	3.3431	4.6165	5.7249	6.0315	2.1996	3.3453	1.0906	2.2644	6.2589	6.9120	2.6826	4.3733		2.7039
H14	3.3431	4.6165	6.0315	5.7249	3.3453	2.1996	2.2644	1.0906	6.9120	6.2589	4.3733	2.6826	2.7039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.294	C1	C2	C4	152.294
C1	C5	C7	107.379	C1	C5	H11	124.851
C1	C6	C8	107.379	C1	C6	H12	124.851
C2	C1	C5	126.367	C2	C1	C6	126.367
C2	C3	C4	62.294	C2	C3	H9	149.400
C2	C4	C3	62.294	C2	C4	H10	149.400
C3	C2	C4	55.411	C3	C4	H10	148.306
C4	C3	H9	148.306	C5	C1	C6	107.266
C5	C7	C8	108.988	C5	C7	H13	126.128
C6	C8	C7	108.988	C6	C8	H14	126.128
C7	C5	H11	127.770	C7	C8	H14	124.884
C8	C6	H12	127.770	C8	C7	H13	124.884

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.074
2	C	0.318
3	C	-0.165
4	C	-0.165
5	C	-0.240
6	C	-0.240
7	C	-0.128
8	C	-0.128
9	H	0.175
10	H	0.175
11	H	0.078
12	H	0.078
13	H	0.084
14	H	0.084

<r²>	271.186
(<r²>)^1/2	16.468

All results from a given calculation for C8H6 (Calicene)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₈H₆ (Calicene)