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	hartrees
Energy at 0K	-307.388648
Energy at 298.15K	-307.393335
HF Energy	-306.312526
Nuclear repulsion energy	296.890699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3320	3185	13.41
2	A₁	3260	3128	14.63
3	A₁	3235	3104	4.60
4	A₁	1831	1757	645.80
5	A₁	1585	1521	74.49
6	A₁	1534	1472	117.79
7	A₁	1420	1362	85.87
8	A₁	1219	1170	21.06
9	A₁	1074	1030	8.38
10	A₁	1018	977	18.49
11	A₁	949	910	8.55
12	A₁	878	843	51.89
13	A₁	485	465	1.27
14	A₂	892	856	0.00
15	A₂	887	851	0.00
16	A₂	714	685	0.00
17	A₂	568	545	0.00
18	A₂	217	208	0.00
19	B₁	896	859	0.00
20	B₁	751	720	77.04
21	B₁	692	664	40.07
22	B₁	595	571	5.74
23	B₁	415	398	8.65
24	B₁	127	122	5.58
25	B₂	3281	3148	5.63
26	B₂	3251	3119	24.97
27	B₂	3226	3095	1.35
28	B₂	1614	1549	0.26
29	B₂	1364	1309	0.32
30	B₂	1230	1180	1.29
31	B₂	1120	1075	13.23
32	B₂	1095	1050	5.84
33	B₂	940	902	6.20
34	B₂	827	794	1.70
35	B₂	491	471	1.24
36	B₂	145	139	1.44

Atom	y (Å)	z (Å)
C1	0.000	-0.045
C2	0.000	1.313
C3	0.671	2.597
C4	-0.671	2.597
C5	1.181	-0.922
C6	-1.181	-0.922
C7	0.737	-2.221
C8	-0.737	-2.221
H9	1.601	3.168
H10	-1.601	3.168
H11	2.218	-0.576
H12	-2.218	-0.576
H13	1.364	-3.118
H14	-1.364	-3.118

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3586	2.7265	2.7265	1.4710	1.4710	2.2969	2.2969	3.5896	3.5896	2.2809	2.2809	3.3612	3.3612
C2	1.3586		1.4489	1.4489	2.5283	2.5283	3.6100	3.6100	2.4496	2.4496	2.9139	2.9139	4.6358	4.6358
C3	2.7265	1.4489		1.3423	3.5563	3.9772	4.8185	5.0196	1.0904	2.3422	3.5306	4.2918	5.7565	6.0662
C4	2.7265	1.4489	1.3423		3.9772	3.5563	5.0196	4.8185	2.3422	1.0904	4.2918	3.5306	6.0662	5.7565
C5	1.4710	2.5283	3.5563	3.9772		2.3622	1.3724	2.3163	4.1114	4.9462	1.0934	3.4169	2.2027	3.3608
C6	1.4710	2.5283	3.9772	3.5563	2.3622		2.3163	1.3724	4.9462	4.1114	3.4169	1.0934	3.3608	2.2027
C7	2.2969	3.6100	4.8185	5.0196	1.3724	2.3163		1.4741	5.4572	5.8736	2.2133	3.3821	1.0940	2.2842
C8	2.2969	3.6100	5.0196	4.8185	2.3163	1.3724	1.4741		5.8736	5.4572	3.3821	2.2133	2.2842	1.0940
H9	3.5896	2.4496	1.0904	2.3422	4.1114	4.9462	5.4572	5.8736		3.2010	3.7945	5.3479	6.2895	6.9490
H10	3.5896	2.4496	2.3422	1.0904	4.9462	4.1114	5.8736	5.4572	3.2010		5.3479	3.7945	6.9490	6.2895
H11	2.2809	2.9139	3.5306	4.2918	1.0934	3.4169	2.2133	3.3821	3.7945	5.3479		4.4366	2.6810	4.3919
H12	2.2809	2.9139	4.2918	3.5306	3.4169	1.0934	3.3821	2.2133	5.3479	3.7945	4.4366		4.3919	2.6810
H13	3.3612	4.6358	5.7565	6.0662	2.2027	3.3608	1.0940	2.2842	6.2895	6.9490	2.6810	4.3919		2.7276
H14	3.3612	4.6358	6.0662	5.7565	3.3608	2.2027	2.2842	1.0940	6.9490	6.2895	4.3919	2.6810	2.7276

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.405	C1	C2	C4	152.405
C1	C5	C7	107.714	C1	C5	H11	124.958
C1	C6	C8	107.714	C1	C6	H12	124.958
C2	C1	C5	126.593	C2	C1	C6	126.593
C2	C3	C4	62.405	C2	C3	H9	149.135
C2	C4	C3	62.405	C2	C4	H10	149.135
C3	C2	C4	55.190	C3	C4	H10	148.460
C4	C3	H9	148.460	C5	C1	C6	106.814
C5	C7	C8	108.879	C5	C7	H13	126.165
C6	C8	C7	108.879	C6	C8	H14	126.165
C7	C5	H11	127.328	C7	C8	H14	124.956
C8	C6	H12	127.328	C8	C7	H13	124.956

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: QCISD/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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All results from a given calculation for C8H6 (Calicene)

using model chemistry: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)