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	hartrees
Energy at 0K	-306.317398
Energy at 298.15K	-306.322692
HF Energy	-306.317398
Nuclear repulsion energy	300.990384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3475	3156	21.10
2	A₁	3391	3079	20.49
3	A₁	3364	3055	6.08
4	A₁	1920	1744	821.25
5	A₁	1692	1536	198.96
6	A₁	1617	1469	339.77
7	A₁	1515	1375	231.62
8	A₁	1304	1184	24.44
9	A₁	1145	1039	22.44
10	A₁	1072	973	26.91
11	A₁	1018	924	7.21
12	A₁	940	854	94.79
13	A₁	520	472	0.34
14	A₂	1025	931	0.00
15	A₂	1023	929	0.00
16	A₂	798	725	0.00
17	A₂	639	580	0.00
18	A₂	231	210	0.00
19	B₁	1013	920	0.13
20	B₁	837	760	58.61
21	B₁	818	743	79.44
22	B₁	670	608	11.43
23	B₁	493	447	9.06
24	B₁	148	134	7.08
25	B₂	3433	3117	10.99
26	B₂	3381	3070	36.72
27	B₂	3355	3046	1.16
28	B₂	1734	1575	0.03
29	B₂	1459	1325	1.33
30	B₂	1320	1199	4.16
31	B₂	1239	1125	17.55
32	B₂	1175	1067	8.04
33	B₂	1054	957	6.13
34	B₂	891	809	2.57
35	B₂	532	483	0.68
36	B₂	161	146	2.11

Atom	y (Å)	z (Å)
C1	0.000	-0.041
C2	0.000	1.305
C3	0.658	2.561
C4	-0.658	2.561
C5	1.167	-0.913
C6	-1.167	-0.913
C7	0.730	-2.190
C8	-0.730	-2.190
H9	1.577	3.119
H10	-1.577	3.119
H11	2.194	-0.578
H12	-2.194	-0.578
H13	1.349	-3.076
H14	-1.349	-3.076

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3463	2.6836	2.6836	1.4568	1.4568	2.2697	2.2697	3.5318	3.5318	2.2585	2.2585	3.3211	3.3211
C2	1.3463		1.4173	1.4173	2.5065	2.5065	3.5709	3.5709	2.4035	2.4035	2.8911	2.8911	4.5840	4.5840
C3	2.6836	1.4173		1.3152	3.5109	3.9238	4.7516	4.9495	1.0757	2.3034	3.4943	4.2404	5.6788	5.9831
C4	2.6836	1.4173	1.3152		3.9238	3.5109	4.9495	4.7516	2.3034	1.0757	4.2404	3.4943	5.9831	5.6788
C5	1.4568	2.5065	3.5109	3.9238		2.3340	1.3500	2.2868	4.0529	4.8773	1.0802	3.3775	2.1704	3.3178
C6	1.4568	2.5065	3.9238	3.5109	2.3340		2.2868	1.3500	4.8773	4.0529	3.3775	1.0802	3.3178	2.1704
C7	2.2697	3.5709	4.7516	4.9495	1.3500	2.2868		1.4597	5.3765	5.7888	2.1779	3.3389	1.0805	2.2596
C8	2.2697	3.5709	4.9495	4.7516	2.2868	1.3500	1.4597		5.7888	5.3765	3.3389	2.1779	2.2596	1.0805
H9	3.5318	2.4035	1.0757	2.3034	4.0529	4.8773	5.3765	5.7888		3.1542	3.7479	5.2807	6.1990	6.8511
H10	3.5318	2.4035	2.3034	1.0757	4.8773	4.0529	5.7888	5.3765	3.1542		5.2807	3.7479	6.8511	6.1990
H11	2.2585	2.8911	3.4943	4.2404	1.0802	3.3775	2.1779	3.3389	3.7479	5.2807		4.3876	2.6370	4.3350
H12	2.2585	2.8911	4.2404	3.4943	3.3775	1.0802	3.3389	2.1779	5.2807	3.7479	4.3876		4.3350	2.6370
H13	3.3211	4.5840	5.6788	5.9831	2.1704	3.3178	1.0805	2.2596	6.1990	6.8511	2.6370	4.3350		2.6981
H14	3.3211	4.5840	5.9831	5.6788	3.3178	2.1704	2.2596	1.0805	6.8511	6.1990	4.3350	2.6370	2.6981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.356	C1	C2	C4	152.356
C1	C5	C7	107.873	C1	C5	H11	125.151
C1	C6	C8	107.873	C1	C6	H12	125.151
C2	C1	C5	126.766	C2	C1	C6	126.766
C2	C3	C4	62.356	C2	C3	H9	148.908
C2	C4	C3	62.356	C2	C4	H10	148.908
C3	C2	C4	55.289	C3	C4	H10	148.737
C4	C3	H9	148.737	C5	C1	C6	106.467
C5	C7	C8	108.894	C5	C7	H13	126.145
C6	C8	C7	108.894	C6	C8	H14	126.145
C7	C5	H11	126.977	C7	C8	H14	124.961
C8	C6	H12	126.977	C8	C7	H13	124.961

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: HF/cc-pVDZ

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	-0.234
2	C	0.293
3	C	-0.009
4	C	-0.009
5	C	-0.027
6	C	-0.027
7	C	-0.048
8	C	-0.048
9	H	0.066
10	H	0.066
11	H	-0.011
12	H	-0.011
13	H	-0.001
14	H	-0.001

<r²>	268.328
(<r²>)^1/2	16.381

All results from a given calculation for C8H6 (Calicene)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)