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	hartrees
Energy at 0K	-306.345508
Energy at 298.15K	-306.350791
HF Energy	-306.345508
Nuclear repulsion energy	301.920793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3478	3145	11.72
2	A₁	3386	3062	30.08
3	A₁	3359	3038	11.36
4	A₁	1910	1727	807.46
5	A₁	1684	1523	204.90
6	A₁	1615	1461	279.16
7	A₁	1522	1376	271.52
8	A₁	1303	1179	31.21
9	A₁	1162	1051	26.19
10	A₁	1073	970	22.17
11	A₁	1026	928	4.99
12	A₁	943	853	104.28
13	A₁	519	470	0.37
14	A₂	1026	928	0.00
15	A₂	1022	924	0.00
16	A₂	794	718	0.00
17	A₂	640	579	0.00
18	A₂	233	211	0.00
19	B₁	1011	914	0.06
20	B₁	835	755	78.83
21	B₁	815	737	90.30
22	B₁	669	605	13.42
23	B₁	492	445	10.77
24	B₁	146	132	7.87
25	B₂	3435	3107	3.43
26	B₂	3376	3053	54.02
27	B₂	3350	3030	0.46
28	B₂	1732	1567	0.06
29	B₂	1464	1324	0.98
30	B₂	1332	1204	4.32
31	B₂	1241	1122	18.48
32	B₂	1191	1078	7.56
33	B₂	1061	960	5.15
34	B₂	897	811	2.48
35	B₂	535	484	0.80
36	B₂	162	147	2.14

Atom	y (Å)	z (Å)
C1	0.000	-0.039
C2	0.000	1.302
C3	0.654	2.554
C4	-0.654	2.554
C5	1.165	-0.911
C6	-1.165	-0.911
C7	0.729	-2.184
C8	-0.729	-2.184
H9	1.567	3.108
H10	-1.567	3.108
H11	2.185	-0.578
H12	-2.185	-0.578
H13	1.344	-3.065
H14	-1.344	-3.065

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3410	2.6742	2.6742	1.4550	1.4550	2.2656	2.2656	3.5158	3.5158	2.2507	2.2507	3.3106	3.3106
C2	1.3410		1.4126	1.4126	2.5009	2.5009	3.5615	3.5615	2.3913	2.3913	2.8824	2.8824	4.5687	4.5687
C3	2.6742	1.4126		1.3083	3.5025	3.9135	4.7386	4.9359	1.0680	2.2894	3.4859	4.2272	5.6608	5.9633
C4	2.6742	1.4126	1.3083		3.9135	3.5025	4.9359	4.7386	2.2894	1.0680	4.2272	3.4859	5.9633	5.6608
C5	1.4550	2.5009	3.5025	3.9135		2.3293	1.3453	2.2818	4.0395	4.8598	1.0737	3.3665	2.1609	3.3060
C6	1.4550	2.5009	3.9135	3.5025	2.3293		2.2818	1.3453	4.8598	4.0395	3.3665	1.0737	3.3060	2.1609
C7	2.2656	3.5615	4.7386	4.9359	1.3453	2.2818		1.4583	5.3582	5.7690	2.1681	3.3278	1.0739	2.2522
C8	2.2656	3.5615	4.9359	4.7386	2.2818	1.3453	1.4583		5.7690	5.3582	3.3278	2.1681	2.2522	1.0739
H9	3.5158	2.3913	1.0680	2.2894	4.0395	4.8598	5.3582	5.7690		3.1342	3.7373	5.2598	6.1769	6.8248
H10	3.5158	2.3913	2.2894	1.0680	4.8598	4.0395	5.7690	5.3582	3.1342		5.2598	3.7373	6.8248	6.1769
H11	2.2507	2.8824	3.4859	4.2272	1.0737	3.3665	2.1681	3.3278	3.7373	5.2598		4.3705	2.6255	4.3173
H12	2.2507	2.8824	4.2272	3.4859	3.3665	1.0737	3.3278	2.1681	5.2598	3.7373	4.3705		4.3173	2.6255
H13	3.3106	4.5687	5.6608	5.9633	2.1609	3.3060	1.0739	2.2522	6.1769	6.8248	2.6255	4.3173		2.6875
H14	3.3106	4.5687	5.9633	5.6608	3.3060	2.1609	2.2522	1.0739	6.8248	6.1769	4.3173	2.6255	2.6875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.414	C1	C2	C4	152.414
C1	C5	C7	107.943	C1	C5	H11	125.076
C1	C6	C8	107.943	C1	C6	H12	125.076
C2	C1	C5	126.828	C2	C1	C6	126.828
C2	C3	C4	62.414	C2	C3	H9	148.847
C2	C4	C3	62.414	C2	C4	H10	148.847
C3	C2	C4	55.173	C3	C4	H10	148.739
C4	C3	H9	148.739	C5	C1	C6	106.343
C5	C7	C8	108.886	C5	C7	H13	126.201
C6	C8	C7	108.886	C6	C8	H14	126.201
C7	C5	H11	126.982	C7	C8	H14	124.913
C8	C6	H12	126.982	C8	C7	H13	124.913

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: HF/6-311G*

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	-0.188
2	C	0.255
3	C	-0.177
4	C	-0.177
5	C	-0.271
6	C	-0.271
7	C	-0.234
8	C	-0.234
9	H	0.259
10	H	0.259
11	H	0.192
12	H	0.192
13	H	0.198
14	H	0.198

<r²>	266.926
(<r²>)^1/2	16.338

All results from a given calculation for C8H6 (Calicene)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)