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	hartrees
Energy at 0K	-308.197729
Energy at 298.15K	-308.202465
HF Energy	-308.197729
Nuclear repulsion energy	299.876275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3325	3181	6.05
2	A₁	3257	3116	14.13
3	A₁	3234	3094	11.63
4	A₁	1841	1762	511.57
5	A₁	1607	1537	122.01
6	A₁	1520	1454	80.68
7	A₁	1430	1368	96.85
8	A₁	1235	1181	23.63
9	A₁	1091	1043	10.08
10	A₁	1038	993	9.16
11	A₁	956	915	12.93
12	A₁	890	852	37.24
13	A₁	491	470	0.05
14	A₂	919	879	0.00
15	A₂	907	867	0.00
16	A₂	699	669	0.00
17	A₂	592	566	0.00
18	A₂	211	202	0.00
19	B₁	886	848	0.00
20	B₁	762	729	63.46
21	B₁	725	694	63.46
22	B₁	633	605	3.29
23	B₁	437	418	8.31
24	B₁	137	131	5.50
25	B₂	3286	3143	2.59
26	B₂	3250	3109	28.98
27	B₂	3223	3083	2.90
28	B₂	1608	1538	0.34
29	B₂	1359	1301	0.34
30	B₂	1240	1186	1.64
31	B₂	1123	1074	16.89
32	B₂	1108	1060	6.58
33	B₂	949	908	6.65
34	B₂	830	794	1.75
35	B₂	496	475	0.95
36	B₂	147	141	1.80

Atom	y (Å)	z (Å)
C1	0.000	-0.047
C2	0.000	1.306
C3	0.663	2.570
C4	-0.663	2.570
C5	1.170	-0.911
C6	-1.170	-0.911
C7	0.726	-2.201
C8	-0.726	-2.201
H9	1.583	3.136
H10	-1.583	3.136
H11	2.198	-0.566
H12	-2.198	-0.566
H13	1.347	-3.091
H14	-1.347	-3.091

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3524	2.6991	2.6991	1.4549	1.4549	2.2733	2.2733	3.5553	3.5553	2.2584	2.2584	3.3289	3.3289
C2	1.3524		1.4273	1.4273	2.5066	2.5066	3.5811	3.5811	2.4205	2.4205	2.8868	2.8868	4.5983	4.5983
C3	2.6991	1.4273		1.3256	3.5175	3.9339	4.7711	4.9688	1.0810	2.3165	3.4913	4.2445	5.7019	6.0069
C4	2.6991	1.4273	1.3256		3.9339	3.5175	4.9688	4.7711	2.3165	1.0810	4.2445	3.4913	6.0069	5.7019
C5	1.4549	2.5066	3.5175	3.9339		2.3408	1.3643	2.2938	4.0685	4.8954	1.0839	3.3859	2.1871	3.3301
C6	1.4549	2.5066	3.9339	3.5175	2.3408		2.2938	1.3643	4.8954	4.0685	3.3859	1.0839	3.3301	2.1871
C7	2.2733	3.5811	4.7711	4.9688	1.3643	2.2938		1.4525	5.4059	5.8158	2.1999	3.3503	1.0851	2.2561
C8	2.2733	3.5811	4.9688	4.7711	2.2938	1.3643	1.4525		5.8158	5.4059	3.3503	2.1999	2.2561	1.0851
H9	3.5553	2.4205	1.0810	2.3165	4.0685	4.8954	5.4059	5.8158		3.1666	3.7531	5.2921	6.2320	6.8825
H10	3.5553	2.4205	2.3165	1.0810	4.8954	4.0685	5.8158	5.4059	3.1666		5.2921	3.7531	6.8825	6.2320
H11	2.2584	2.8868	3.4913	4.2445	1.0839	3.3859	2.1999	3.3503	3.7531	5.2921		4.3959	2.6646	4.3522
H12	2.2584	2.8868	4.2445	3.4913	3.3859	1.0839	3.3503	2.1999	5.2921	3.7531	4.3959		4.3522	2.6646
H13	3.3289	4.5983	5.7019	6.0069	2.1871	3.3301	1.0851	2.2561	6.2320	6.8825	2.6646	4.3522		2.6939
H14	3.3289	4.5983	6.0069	5.7019	3.3301	2.1871	2.2561	1.0851	6.8825	6.2320	4.3522	2.6646	2.6939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.330	C1	C2	C4	152.330
C1	C5	C7	107.444	C1	C5	H11	124.997
C1	C6	C8	107.444	C1	C6	H12	124.997
C2	C1	C5	126.442	C2	C1	C6	126.442
C2	C3	C4	62.330	C2	C3	H9	149.293
C2	C4	C3	62.330	C2	C4	H10	149.293
C3	C2	C4	55.339	C3	C4	H10	148.377
C4	C3	H9	148.377	C5	C1	C6	107.116
C5	C7	C8	108.998	C5	C7	H13	126.108
C6	C8	C7	108.998	C6	C8	H14	126.108
C7	C5	H11	127.559	C7	C8	H14	124.894
C8	C6	H12	127.559	C8	C7	H13	124.894

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: B3PW91/6-31G*

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	-0.048
2	C	0.104
3	C	-0.144
4	C	-0.144
5	C	-0.178
6	C	-0.178
7	C	-0.194
8	C	-0.194
9	H	0.209
10	H	0.209
11	H	0.137
12	H	0.137
13	H	0.142
14	H	0.142

<r²>	269.185
(<r²>)^1/2	16.407

All results from a given calculation for C8H6 (Calicene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)