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	hartrees
Energy at 0K	-306.907908
Energy at 298.15K	-306.912165
HF Energy	-306.153141
Nuclear repulsion energy	295.070589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3299	3179	2.24
2	A₁	3207	3090	25.18
3	A₁	3177	3061	4.69
4	A₁	1817	1751	474.29
5	A₁	1556	1499	31.74
6	A₁	1519	1464	53.01
7	A₁	1409	1358	48.30
8	A₁	1196	1152	23.26
9	A₁	1108	1067	2.21
10	A₁	1002	966	14.70
11	A₁	956	921	0.63
12	A₁	885	852	54.88
13	A₁	477	460	3.34
14	A₂	803	773	0.00
15	A₂	781	753	0.00
16	A₂	661	636	0.00
17	A₂	548	528	0.00
18	A₂	216	208	0.00
19	B₁	838	808	1.09
20	B₁	682	657	118.52
21	B₁	575	554	14.66
22	B₁	540	521	49.62
23	B₁	276	266	2.54
24	B₁	127	122	4.38
25	B₂	3258	3139	1.39
26	B₂	3194	3078	36.08
27	B₂	3169	3054	0.17
28	B₂	1592	1534	0.12
29	B₂	1351	1302	0.03
30	B₂	1230	1185	0.66
31	B₂	1125	1084	18.84
32	B₂	1120	1079	2.38
33	B₂	911	878	2.75
34	B₂	850	819	1.17
35	B₂	489	471	1.55
36	B₂	150	145	1.11

Atom	y (Å)	z (Å)
C1	0.000	-0.041
C2	0.000	1.311
C3	0.675	2.620
C4	-0.675	2.620
C5	1.190	-0.933
C6	-1.190	-0.933
C7	0.744	-2.234
C8	-0.744	-2.234
H9	1.597	3.189
H10	-1.597	3.189
H11	2.225	-0.587
H12	-2.225	-0.587
H13	1.364	-3.132
H14	-1.364	-3.132

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3524	2.7454	2.7454	1.4866	1.4866	2.3164	2.3164	3.6030	3.6030	2.2906	2.2906	3.3791	3.3791
C2	1.3524		1.4724	1.4724	2.5398	2.5398	3.6232	3.6232	2.4647	2.4647	2.9244	2.9244	4.6485	4.6485
C3	2.7454	1.4724		1.3494	3.5898	4.0122	4.8552	5.0579	1.0835	2.3418	3.5618	4.3232	5.7937	6.1033
C4	2.7454	1.4724	1.3494		4.0122	3.5898	5.0579	4.8552	2.3418	1.0835	4.3232	3.5618	6.1033	5.7937
C5	1.4866	2.5398	3.5898	4.0122		2.3792	1.3759	2.3315	4.1413	4.9749	1.0914	3.4318	2.2067	3.3708
C6	1.4866	2.5398	4.0122	3.5898	2.3792		2.3315	1.3759	4.9749	4.1413	3.4318	1.0914	3.3708	2.2067
C7	2.3164	3.6232	4.8552	5.0579	1.3759	2.3315		1.4890	5.4897	5.9071	2.2150	3.3958	1.0911	2.2921
C8	2.3164	3.6232	5.0579	4.8552	2.3315	1.3759	1.4890		5.9071	5.4897	3.3958	2.2150	2.2921	1.0911
H9	3.6030	2.4647	1.0835	2.3418	4.1413	4.9749	5.4897	5.9071		3.1942	3.8271	5.3721	6.3253	6.9804
H10	3.6030	2.4647	2.3418	1.0835	4.9749	4.1413	5.9071	5.4897	3.1942		5.3721	3.8271	6.9804	6.3253
H11	2.2906	2.9244	3.5618	4.3232	1.0914	3.4318	2.2150	3.3958	3.8271	5.3721		4.4494	2.6871	4.4003
H12	2.2906	2.9244	4.3232	3.5618	3.4318	1.0914	3.3958	2.2150	5.3721	3.8271	4.4494		4.4003	2.6871
H13	3.3791	4.6485	5.7937	6.1033	2.2067	3.3708	1.0911	2.2921	6.3253	6.9804	2.6871	4.4003		2.7289
H14	3.3791	4.6485	6.1033	5.7937	3.3708	2.2067	2.2921	1.0911	6.9804	6.3253	4.4003	2.6871	2.7289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.728	C1	C2	C4	152.728
C1	C5	C7	107.976	C1	C5	H11	124.674
C1	C6	C8	107.976	C1	C6	H12	124.674
C2	C1	C5	126.849	C2	C1	C6	126.849
C2	C3	C4	62.728	C2	C3	H9	148.917
C2	C4	C3	62.728	C2	C4	H10	148.917
C3	C2	C4	54.545	C3	C4	H10	148.355
C4	C3	H9	148.355	C5	C1	C6	106.301
C5	C7	C8	108.874	C5	C7	H13	126.503
C6	C8	C7	108.874	C6	C8	H14	126.503
C7	C5	H11	127.350	C7	C8	H14	124.624
C8	C6	H12	127.350	C8	C7	H13	124.624

All results from a given calculation for C₈H₆ (Calicene)

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

using model chemistry: QCISD/6-31G

States and conformations

All results from a given calculation for C₈H₆ (Calicene)