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	hartrees
Energy at 0K	-304.554579
Energy at 298.15K	-304.559992
HF Energy	-304.554579
Nuclear repulsion energy	301.115140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3534	3189	12.24
2	A₁	3427	3093	22.36
3	A₁	3396	3065	1.59
4	A₁	1909	1723	734.94
5	A₁	1679	1516	107.58
6	A₁	1619	1461	197.26
7	A₁	1515	1367	137.06
8	A₁	1289	1164	41.18
9	A₁	1193	1077	8.02
10	A₁	1059	956	14.15
11	A₁	1019	920	1.08
12	A₁	951	858	113.67
13	A₁	517	466	2.96
14	A₂	1103	996	0.00
15	A₂	1076	971	0.00
16	A₂	861	777	0.00
17	A₂	659	595	0.00
18	A₂	239	216	0.00
19	B₁	1085	980	0.19
20	B₁	881	795	56.41
21	B₁	863	779	177.54
22	B₁	704	635	16.71
23	B₁	510	460	8.32
24	B₁	150	135	7.65
25	B₂	3489	3149	14.26
26	B₂	3414	3081	28.82
27	B₂	3388	3058	0.24
28	B₂	1727	1559	0.03
29	B₂	1460	1317	0.02
30	B₂	1308	1180	2.34
31	B₂	1240	1119	24.89
32	B₂	1217	1098	5.29
33	B₂	1036	936	2.04
34	B₂	933	842	1.69
35	B₂	533	481	0.85
36	B₂	167	151	1.97

Atom	y (Å)	z (Å)
C1	0.000	-0.034
C2	0.000	1.293
C3	0.657	2.565
C4	-0.657	2.565
C5	1.169	-0.917
C6	-1.169	-0.917
C7	0.734	-2.189
C8	-0.734	-2.189
H9	1.562	3.115
H10	-1.562	3.115
H11	2.183	-0.579
H12	-2.183	-0.579
H13	1.341	-3.069
H14	-1.341	-3.069

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3272	2.6815	2.6815	1.4647	1.4647	2.2764	2.2764	3.5157	3.5157	2.2500	2.2500	3.3174	3.3174
C2	1.3272		1.4321	1.4321	2.4997	2.4997	3.5586	3.5586	2.4002	2.4002	2.8755	2.8755	4.5631	4.5631
C3	2.6815	1.4321		1.3140	3.5194	3.9318	4.7552	4.9539	1.0589	2.2861	3.4947	4.2369	5.6755	5.9779
C4	2.6815	1.4321	1.3140		3.9318	3.5194	4.9539	4.7552	2.2861	1.0589	4.2369	3.4947	5.9779	5.6755
C5	1.4647	2.4997	3.5194	3.9318		2.3387	1.3451	2.2896	4.0509	4.8698	1.0687	3.3695	2.1591	3.3065
C6	1.4647	2.4997	3.9318	3.5194	2.3387		2.2896	1.3451	4.8698	4.0509	3.3695	1.0687	3.3065	2.1591
C7	2.2764	3.5586	4.7552	4.9539	1.3451	2.2896		1.4680	5.3687	5.7800	2.1667	3.3323	1.0686	2.2535
C8	2.2764	3.5586	4.9539	4.7552	2.2896	1.3451	1.4680		5.7800	5.3687	3.3323	2.1667	2.2535	1.0686
H9	3.5157	2.4002	1.0589	2.2861	4.0509	4.8698	5.3687	5.7800		3.1239	3.7457	5.2603	6.1881	6.8314
H10	3.5157	2.4002	2.2861	1.0589	4.8698	4.0509	5.7800	5.3687	3.1239		5.2603	3.7457	6.8314	6.1881
H11	2.2500	2.8755	3.4947	4.2369	1.0687	3.3695	2.1667	3.3323	3.7457	5.2603		4.3664	2.6289	4.3151
H12	2.2500	2.8755	4.2369	3.4947	3.3695	1.0687	3.3323	2.1667	5.2603	3.7457	4.3664		4.3151	2.6289
H13	3.3174	4.5631	5.6755	5.9779	2.1591	3.3065	1.0686	2.2535	6.1881	6.8314	2.6289	4.3151		2.6815
H14	3.3174	4.5631	5.9779	5.6755	3.3065	2.1591	2.2535	1.0686	6.8314	6.1881	4.3151	2.6289	2.6815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.691	C1	C2	C4	152.691
C1	C5	C7	108.147	C1	C5	H11	124.533
C1	C6	C8	108.147	C1	C6	H12	124.533
C2	C1	C5	127.031	C2	C1	C6	127.031
C2	C3	C4	62.691	C2	C3	H9	148.596
C2	C4	C3	62.691	C2	C4	H10	148.596
C3	C2	C4	54.617	C3	C4	H10	148.712
C4	C3	H9	148.712	C5	C1	C6	105.938
C5	C7	C8	108.883	C5	C7	H13	126.520
C6	C8	C7	108.883	C6	C8	H14	126.520
C7	C5	H11	127.319	C7	C8	H14	124.596
C8	C6	H12	127.319	C8	C7	H13	124.596

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: HF/3-21G*

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	-0.311
2	C	0.028
3	C	-0.111
4	C	-0.111
5	C	-0.203
6	C	-0.203
7	C	-0.259
8	C	-0.259
9	H	0.284
10	H	0.284
11	H	0.214
12	H	0.214
13	H	0.217
14	H	0.217

<r²>	268.393
(<r²>)^1/2	16.383

All results from a given calculation for C8H6 (Calicene)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)