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	hartrees
Energy at 0K	-47.225103
Energy at 298.15K	-47.230295
HF Energy	-47.225103
Nuclear repulsion energy	146.260814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3502	3145	16.50
2	A₁	3419	3070	27.12
3	A₁	3392	3046	9.48
4	A₁	1925	1728	856.12
5	A₁	1687	1515	218.04
6	A₁	1612	1448	345.37
7	A₁	1516	1362	261.63
8	A₁	1302	1169	24.82
9	A₁	1151	1034	31.33
10	A₁	1081	971	20.67
11	A₁	1026	921	4.49
12	A₁	934	839	98.24
13	A₁	514	461	0.23
14	A₂	1042	936	0.00
15	A₂	1014	911	0.00
16	A₂	839	754	0.00
17	A₂	626	562	0.00
18	A₂	226	203	0.00
19	B₁	1034	929	2.18
20	B₁	873	784	155.06
21	B₁	828	743	65.37
22	B₁	636	571	14.97
23	B₁	495	445	11.01
24	B₁	143	128	8.46
25	B₂	3459	3106	4.43
26	B₂	3410	3062	44.47
27	B₂	3382	3037	1.27
28	B₂	1725	1549	1.00
29	B₂	1466	1316	1.81
30	B₂	1324	1189	3.79
31	B₂	1228	1103	16.17
32	B₂	1178	1058	9.01
33	B₂	1037	931	6.73
34	B₂	875	786	2.77
35	B₂	518	465	0.58
36	B₂	152	136	2.05

Atom	y (Å)	z (Å)
C1	0.000	-0.047
C2	0.000	1.322
C3	0.668	2.592
C4	-0.668	2.592
C5	1.180	-0.922
C6	-1.180	-0.922
C7	0.736	-2.218
C8	-0.736	-2.218
H9	1.589	3.147
H10	-1.589	3.147
H11	2.204	-0.583
H12	-2.204	-0.583
H13	1.354	-3.102
H14	-1.354	-3.102

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3685	2.7220	2.7220	1.4692	1.4692	2.2926	2.2926	3.5675	3.5675	2.2685	2.2685	3.3419	3.3419
C2	1.3685		1.4354	1.4354	2.5350	2.5350	3.6154	3.6154	2.4203	2.4203	2.9134	2.9134	4.6263	4.6263
C3	2.7220	1.4354		1.3368	3.5509	3.9704	4.8104	5.0108	1.0750	2.3245	3.5273	4.2819	5.7351	6.0425
C4	2.7220	1.4354	1.3368		3.9704	3.5509	5.0108	4.8104	2.3245	1.0750	4.2819	3.5273	6.0425	5.7351
C5	1.4692	2.5350	3.5509	3.9704		2.3602	1.3700	2.3134	4.0898	4.9220	1.0784	3.4011	2.1870	3.3430
C6	1.4692	2.5350	3.9704	3.5509	2.3602		2.3134	1.3700	4.9220	4.0898	3.4011	1.0784	3.3430	2.1870
C7	2.2926	3.6154	4.8104	5.0108	1.3700	2.3134		1.4723	5.4328	5.8475	2.1969	3.3640	1.0786	2.2696
C8	2.2926	3.6154	5.0108	4.8104	2.3134	1.3700	1.4723		5.8475	5.4328	3.3640	2.1969	2.2696	1.0786
H9	3.5675	2.4203	1.0750	2.3245	4.0898	4.9220	5.4328	5.8475		3.1775	3.7814	5.3203	6.2538	6.9077
H10	3.5675	2.4203	2.3245	1.0750	4.9220	4.0898	5.8475	5.4328	3.1775		5.3203	3.7814	6.9077	6.2538
H11	2.2685	2.9134	3.5273	4.2819	1.0784	3.4011	2.1969	3.3640	3.7814	5.3203		4.4082	2.6580	4.3594
H12	2.2685	2.9134	4.2819	3.5273	3.4011	1.0784	3.3640	2.1969	5.3203	3.7814	4.4082		4.3594	2.6580
H13	3.3419	4.6263	5.7351	6.0425	2.1870	3.3430	1.0786	2.2696	6.2538	6.9077	2.6580	4.3594		2.7084
H14	3.3419	4.6263	6.0425	5.7351	3.3430	2.1870	2.2696	1.0786	6.9077	6.2538	4.3594	2.6580	2.7084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.247	C1	C2	C4	152.247
C1	C5	C7	107.650	C1	C5	H11	125.155
C1	C6	C8	107.650	C1	C6	H12	125.155
C2	C1	C5	126.559	C2	C1	C6	126.559
C2	C3	C4	62.247	C2	C3	H9	148.867
C2	C4	C3	62.247	C2	C4	H10	148.867
C3	C2	C4	55.506	C3	C4	H10	148.886
C4	C3	H9	148.886	C5	C1	C6	106.882
C5	C7	C8	108.909	C5	C7	H13	126.131
C6	C8	C7	108.909	C6	C8	H14	126.131
C7	C5	H11	127.195	C7	C8	H14	124.960
C8	C6	H12	127.195	C8	C7	H13	124.960

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: HF/CEP-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	0.345
2	C	-0.628
3	C	-0.294
4	C	-0.294
5	C	-0.045
6	C	-0.045
7	C	-0.435
8	C	-0.435
9	H	0.314
10	H	0.314
11	H	0.305
12	H	0.305
13	H	0.298
14	H	0.298

<r²>	210.664
(<r²>)^1/2	14.514

All results from a given calculation for C8H6 (Calicene)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)