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	hartrees
Energy at 0K	-308.215995
Energy at 298.15K	-308.220626
HF Energy	-308.215995
Nuclear repulsion energy	299.673016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3228	3179	5.68
2	A₁	3178	3129	12.31
3	A₁	3156	3108	11.97
4	A₁	1780	1753	495.44
5	A₁	1550	1526	95.28
6	A₁	1445	1423	45.75
7	A₁	1368	1347	86.56
8	A₁	1206	1187	27.57
9	A₁	1053	1037	10.30
10	A₁	1006	990	8.31
11	A₁	926	912	14.47
12	A₁	875	862	29.66
13	A₁	485	477	0.00
14	A₂	895	882	0.00
15	A₂	882	869	0.00
16	A₂	674	664	0.00
17	A₂	577	569	0.00
18	A₂	201	198	0.00
19	B₁	860	847	0.00
20	B₁	733	722	70.05
21	B₁	700	690	66.28
22	B₁	615	606	11.80
23	B₁	425	419	8.80
24	B₁	130	128	6.59
25	B₂	3189	3141	1.11
26	B₂	3170	3122	28.59
27	B₂	3145	3097	2.06
28	B₂	1524	1501	2.89
29	B₂	1302	1282	0.42
30	B₂	1194	1176	2.70
31	B₂	1092	1075	13.39
32	B₂	1069	1052	8.57
33	B₂	924	910	9.14
34	B₂	829	816	1.45
35	B₂	485	478	0.58
36	B₂	143	140	1.68

Atom	y (Å)	z (Å)
C1	0.000	-0.044
C2	0.000	1.309
C3	0.663	2.568
C4	-0.663	2.568
C5	1.172	-0.909
C6	-1.172	-0.909
C7	0.727	-2.205
C8	-0.727	-2.205
H9	1.583	3.135
H10	-1.583	3.135
H11	2.198	-0.564
H12	-2.198	-0.564
H13	1.348	-3.093
H14	-1.348	-3.093

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3537	2.6954	2.6954	1.4559	1.4559	2.2797	2.2797	3.5521	3.5521	2.2586	2.2586	3.3334	3.3334
C2	1.3537		1.4229	1.4229	2.5083	2.5083	3.5888	3.5888	2.4168	2.4168	2.8877	2.8877	4.6041	4.6041
C3	2.6954	1.4229		1.3269	3.5135	3.9312	4.7736	4.9715	1.0805	2.3170	3.4874	4.2421	5.7023	6.0079
C4	2.6954	1.4229	1.3269		3.9312	3.5135	4.9715	4.7736	2.3170	1.0805	4.2421	3.4874	6.0079	5.7023
C5	1.4559	2.5083	3.5135	3.9312		2.3434	1.3708	2.2990	4.0648	4.8931	1.0828	3.3874	2.1915	3.3351
C6	1.4559	2.5083	3.9312	3.5135	2.3434		2.2990	1.3708	4.8931	4.0648	3.3874	1.0828	3.3351	2.1915
C7	2.2797	3.5888	4.7736	4.9715	1.3708	2.2990		1.4536	5.4088	5.8187	2.2045	3.3541	1.0838	2.2572
C8	2.2797	3.5888	4.9715	4.7736	2.2990	1.3708	1.4536		5.8187	5.4088	3.3541	2.2045	2.2572	1.0838
H9	3.5521	2.4168	1.0805	2.3170	4.0648	4.8931	5.4088	5.8187		3.1660	3.7498	5.2895	6.2328	6.8838
H10	3.5521	2.4168	2.3170	1.0805	4.8931	4.0648	5.8187	5.4088	3.1660		5.2895	3.7498	6.8838	6.2328
H11	2.2586	2.8877	3.4874	4.2421	1.0828	3.3874	2.2045	3.3541	3.7498	5.2895		4.3962	2.6683	4.3562
H12	2.2586	2.8877	4.2421	3.4874	3.3874	1.0828	3.3541	2.2045	5.2895	3.7498	4.3962		4.3562	2.6683
H13	3.3334	4.6041	5.7023	6.0079	2.1915	3.3351	1.0838	2.2572	6.2328	6.8838	2.6683	4.3562		2.6970
H14	3.3334	4.6041	6.0079	5.7023	3.3351	2.1915	2.2572	1.0838	6.8838	6.2328	4.3562	2.6683	2.6970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.208	C1	C2	C4	152.208
C1	C5	C7	107.467	C1	C5	H11	125.014
C1	C6	C8	107.467	C1	C6	H12	125.014
C2	C1	C5	126.407	C2	C1	C6	126.407
C2	C3	C4	62.208	C2	C3	H9	149.470
C2	C4	C3	62.208	C2	C4	H10	149.470
C3	C2	C4	55.585	C3	C4	H10	148.322
C4	C3	H9	148.322	C5	C1	C6	107.186
C5	C7	C8	108.940	C5	C7	H13	126.057
C6	C8	C7	108.940	C6	C8	H14	126.057
C7	C5	H11	127.519	C7	C8	H14	125.003
C8	C6	H12	127.519	C8	C7	H13	125.003

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: B97D3/aug-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	1.917
2	C	1.027
3	C	-0.728
4	C	-0.728
5	C	-1.151
6	C	-1.151
7	C	-0.407
8	C	-0.407
9	H	0.175
10	H	0.175
11	H	0.242
12	H	0.242
13	H	0.396
14	H	0.396

<r²>	270.395
(<r²>)^1/2	16.444

All results from a given calculation for C8H6 (Calicene)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)