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	hartrees
Energy at 0K	-308.424899
Energy at 298.15K	-308.429719
HF Energy	-308.424899
Nuclear repulsion energy	300.656106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3286	3176	11.60
2	A₁	3225	3118	11.32
3	A₁	3203	3097	8.95
4	A₁	1806	1746	544.71
5	A₁	1578	1526	124.82
6	A₁	1487	1437	69.57
7	A₁	1405	1358	113.65
8	A₁	1218	1178	29.56
9	A₁	1080	1044	11.07
10	A₁	1021	987	10.69
11	A₁	947	916	11.78
12	A₁	888	858	42.57
13	A₁	489	473	0.09
14	A₂	931	900	0.00
15	A₂	912	882	0.00
16	A₂	703	679	0.00
17	A₂	596	576	0.00
18	A₂	212	205	0.00
19	B₁	892	862	0.08
20	B₁	760	735	64.02
21	B₁	726	702	68.84
22	B₁	633	612	8.48
23	B₁	441	426	8.69
24	B₁	138	133	6.28
25	B₂	3246	3138	4.36
26	B₂	3218	3111	24.86
27	B₂	3193	3087	1.95
28	B₂	1577	1524	0.80
29	B₂	1340	1296	0.27
30	B₂	1227	1186	2.50
31	B₂	1115	1078	16.80
32	B₂	1099	1063	6.98
33	B₂	946	914	7.33
34	B₂	838	810	1.52
35	B₂	496	479	0.74
36	B₂	150	145	1.80

Atom	y (Å)	z (Å)
C1	0.000	-0.044
C2	0.000	1.304
C3	0.660	2.563
C4	-0.660	2.563
C5	1.168	-0.910
C6	-1.168	-0.910
C7	0.726	-2.197
C8	-0.726	-2.197
H9	1.574	3.130
H10	-1.574	3.130
H11	2.191	-0.570
H12	-2.191	-0.570
H13	1.344	-3.081
H14	-1.344	-3.081

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3476	2.6893	2.6893	1.4535	1.4535	2.2719	2.2719	3.5425	3.5425	2.2536	2.2536	3.3217	3.3217
C2	1.3476		1.4218	1.4218	2.5024	2.5024	3.5749	3.5749	2.4108	2.4108	2.8830	2.8830	4.5866	4.5866
C3	2.6893	1.4218		1.3195	3.5098	3.9243	4.7605	4.9575	1.0755	2.3044	3.4873	4.2361	5.6860	5.9898
C4	2.6893	1.4218	1.3195		3.9243	3.5098	4.9575	4.7605	2.3044	1.0755	4.2361	3.4873	5.9898	5.6860
C5	1.4535	2.5024	3.5098	3.9243		2.3351	1.3609	2.2892	4.0598	4.8819	1.0788	3.3760	2.1790	3.3205
C6	1.4535	2.5024	3.9243	3.5098	2.3351		2.2892	1.3609	4.8819	4.0598	3.3760	1.0788	3.3205	2.1790
C7	2.2719	3.5749	4.7605	4.9575	1.3609	2.2892		1.4512	5.3937	5.8017	2.1899	3.3400	1.0795	2.2510
C8	2.2719	3.5749	4.9575	4.7605	2.2892	1.3609	1.4512		5.8017	5.3937	3.3400	2.1899	2.2510	1.0795
H9	3.5425	2.4108	1.0755	2.3044	4.0598	4.8819	5.3937	5.8017		3.1479	3.7507	5.2786	6.2155	6.8626
H10	3.5425	2.4108	2.3044	1.0755	4.8819	4.0598	5.8017	5.3937	3.1479		5.2786	3.7507	6.8626	6.2155
H11	2.2536	2.8830	3.4873	4.2361	1.0788	3.3760	2.1899	3.3400	3.7507	5.2786		4.3827	2.6507	4.3369
H12	2.2536	2.8830	4.2361	3.4873	3.3760	1.0788	3.3400	2.1899	5.2786	3.7507	4.3827		4.3369	2.6507
H13	3.3217	4.5866	5.6860	5.9898	2.1790	3.3205	1.0795	2.2510	6.2155	6.8626	2.6507	4.3369		2.6885
H14	3.3217	4.5866	5.9898	5.6860	3.3205	2.1790	2.2510	1.0795	6.8626	6.2155	4.3369	2.6507	2.6885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.353	C1	C2	C4	152.353
C1	C5	C7	107.609	C1	C5	H11	125.075
C1	C6	C8	107.609	C1	C6	H12	125.075
C2	C1	C5	126.559	C2	C1	C6	126.559
C2	C3	C4	62.353	C2	C3	H9	149.436
C2	C4	C3	62.353	C2	C4	H10	149.436
C3	C2	C4	55.294	C3	C4	H10	148.211
C4	C3	H9	148.211	C5	C1	C6	106.882
C5	C7	C8	108.950	C5	C7	H13	126.084
C6	C8	C7	108.950	C6	C8	H14	126.084
C7	C5	H11	127.316	C7	C8	H14	124.966
C8	C6	H12	127.316	C8	C7	H13	124.966

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: B3LYPultrafine/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	0.133
2	C	0.113
3	C	-0.122
4	C	-0.122
5	C	-0.189
6	C	-0.189
7	C	-0.140
8	C	-0.140
9	H	0.139
10	H	0.139
11	H	0.089
12	H	0.089
13	H	0.099
14	H	0.099

<r²>	268.886
(<r²>)^1/2	16.398

All results from a given calculation for C8H6 (Calicene)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)