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	hartrees
Energy at 0K	-308.251935
Energy at 298.15K	-308.256761
HF Energy	-308.251935
Nuclear repulsion energy	296.541234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3346	3216	8.20
2	A₁	3267	3140	22.93
3	A₁	3234	3108	5.42
4	A₁	1824	1753	540.10
5	A₁	1546	1486	69.15
6	A₁	1497	1439	70.97
7	A₁	1405	1350	98.42
8	A₁	1204	1158	30.13
9	A₁	1098	1056	11.12
10	A₁	1028	988	5.65
11	A₁	957	920	14.77
12	A₁	888	853	43.61
13	A₁	482	463	0.35
14	A₂	955	918	0.00
15	A₂	916	880	0.00
16	A₂	756	727	0.00
17	A₂	599	576	0.00
18	A₂	215	207	0.00
19	B₁	939	902	0.23
20	B₁	796	765	129.20
21	B₁	727	699	109.05
22	B₁	644	619	7.57
23	B₁	443	426	12.79
24	B₁	150	144	7.93
25	B₂	3300	3172	6.48
26	B₂	3250	3124	30.04
27	B₂	3224	3099	1.09
28	B₂	1573	1512	0.73
29	B₂	1348	1296	0.08
30	B₂	1245	1196	2.02
31	B₂	1107	1064	34.78
32	B₂	1100	1057	0.15
33	B₂	920	884	7.59
34	B₂	840	808	1.33
35	B₂	492	473	0.99
36	B₂	149	143	1.76

Atom	y (Å)	z (Å)
C1	0.000	-0.048
C2	0.000	1.312
C3	0.676	2.605
C4	-0.676	2.605
C5	1.181	-0.922
C6	-1.181	-0.922
C7	0.734	-2.228
C8	-0.734	-2.228
H9	1.592	3.172
H10	-1.592	3.172
H11	2.209	-0.576
H12	-2.209	-0.576
H13	1.356	-3.117
H14	-1.356	-3.117

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3598	2.7369	2.7369	1.4695	1.4695	2.3009	2.3009	3.5920	3.5920	2.2712	2.2712	3.3557	3.3557
C2	1.3598		1.4585	1.4585	2.5271	2.5271	3.6157	3.6157	2.4484	2.4484	2.9061	2.9061	4.6322	4.6322
C3	2.7369	1.4585		1.3521	3.5624	3.9856	4.8330	5.0343	1.0777	2.3381	3.5310	4.2943	5.7620	6.0718
C4	2.7369	1.4585	1.3521		3.9856	3.5624	5.0343	4.8330	2.3381	1.0777	4.2943	3.5310	6.0718	5.7620
C5	1.4695	2.5271	3.5624	3.9856		2.3621	1.3804	2.3185	4.1149	4.9450	1.0842	3.4073	2.2023	3.3547
C6	1.4695	2.5271	3.9856	3.5624	2.3621		2.3185	1.3804	4.9450	4.1149	3.4073	1.0842	3.3547	2.2023
C7	2.3009	3.6157	4.8330	5.0343	1.3804	2.3185		1.4690	5.4682	5.8803	2.2139	3.3750	1.0846	2.2713
C8	2.3009	3.6157	5.0343	4.8330	2.3185	1.3804	1.4690		5.8803	5.4682	3.3750	2.2139	2.2713	1.0846
H9	3.5920	2.4484	1.0777	2.3381	4.1149	4.9450	5.4682	5.8803		3.1839	3.7993	5.3385	6.2941	6.9461
H10	3.5920	2.4484	2.3381	1.0777	4.9450	4.1149	5.8803	5.4682	3.1839		5.3385	3.7993	6.9461	6.2941
H11	2.2712	2.9061	3.5310	4.2943	1.0842	3.4073	2.2139	3.3750	3.7993	5.3385		4.4175	2.6802	4.3772
H12	2.2712	2.9061	4.2943	3.5310	3.4073	1.0842	3.3750	2.2139	5.3385	3.7993	4.4175		4.3772	2.6802
H13	3.3557	4.6322	5.7620	6.0718	2.2023	3.3547	1.0846	2.2713	6.2941	6.9461	2.6802	4.3772		2.7111
H14	3.3557	4.6322	6.0718	5.7620	3.3547	2.2023	2.2713	1.0846	6.9461	6.2941	4.3772	2.6802	2.7111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.384	C1	C2	C4	152.384
C1	C5	C7	107.639	C1	C5	H11	124.906
C1	C6	C8	107.639	C1	C6	H12	124.906
C2	C1	C5	126.513	C2	C1	C6	126.513
C2	C3	C4	62.384	C2	C3	H9	149.417
C2	C4	C3	62.384	C2	C4	H10	149.417
C3	C2	C4	55.232	C3	C4	H10	148.199
C4	C3	H9	148.199	C5	C1	C6	106.973
C5	C7	C8	108.875	C5	C7	H13	126.192
C6	C8	C7	108.875	C6	C8	H14	126.192
C7	C5	H11	127.455	C7	C8	H14	124.934
C8	C6	H12	127.455	C8	C7	H13	124.934

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: B3LYP/LANL2DZ

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	0.408
2	C	0.059
3	C	-0.262
4	C	-0.262
5	C	-0.435
6	C	-0.435
7	C	-0.266
8	C	-0.266
9	H	0.273
10	H	0.273
11	H	0.232
12	H	0.232
13	H	0.225
14	H	0.225

<r²>	275.424
(<r²>)^1/2	16.596

All results from a given calculation for C8H6 (Calicene)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)