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	hartrees
Energy at 0K	-307.593927
Energy at 298.15K
HF Energy	-306.380894
Nuclear repulsion energy	300.577411

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3349	3191	15.59
2	A₁	3276	3121	11.54
3	A₁	3253	3099	3.63
4	A₁	1843	1756	620.44
5	A₁	1571	1497	67.68
6	A₁	1496	1425	40.90
7	A₁	1421	1353	103.03
8	A₁	1227	1169	34.30
9	A₁	1091	1040	14.42
10	A₁	1042	992	10.39
11	A₁	962	917	10.39
12	A₁	892	849	41.90
13	A₁	490	467	0.28
14	A₂	847	807	0.00
15	A₂	674	642	0.00
16	A₂	527	502	0.00
17	A₂	197	188	0.00
18	A₂	367i	350i	0.00
19	B₁	725	691	3.54
20	B₁	621	592	158.46
21	B₁	581	553	4.71
22	B₁	322	307	0.00
23	B₁	146	139	10.03
24	B₁	641i	610i	3.97
25	B₂	3311	3154	8.82
26	B₂	3267	3113	18.99
27	B₂	3244	3091	0.69
28	B₂	1567	1493	1.76
29	B₂	1363	1299	0.04
30	B₂	1248	1189	1.46
31	B₂	1130	1077	10.33
32	B₂	1104	1052	9.83
33	B₂	958	912	9.28
34	B₂	836	797	1.37
35	B₂	498	475	1.23
36	B₂	145	138	1.68

Atom	y (Å)	z (Å)
C1	0.000	-0.047
C2	0.000	1.301
C3	0.664	2.560
C4	-0.664	2.560
C5	1.169	-0.904
C6	-1.169	-0.904
C7	0.724	-2.197
C8	-0.724	-2.197
H9	1.578	3.125
H10	-1.578	3.125
H11	2.192	-0.560
H12	-2.192	-0.560
H13	1.344	-3.082
H14	-1.344	-3.082

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3473	2.6897	2.6897	1.4490	1.4490	2.2690	2.2690	3.5431	3.5431	2.2516	2.2516	3.3193	3.3193
C2	1.3473		1.4236	1.4236	2.4948	2.4948	3.5719	3.5719	2.4128	2.4128	2.8753	2.8753	4.5838	4.5838
C3	2.6897	1.4236		1.3288	3.4997	3.9184	4.7572	4.9552	1.0750	2.3132	3.4735	4.2299	5.6821	5.9882
C4	2.6897	1.4236	1.3288		3.9184	3.4997	4.9552	4.7572	2.3132	1.0750	4.2299	3.4735	5.9882	5.6821
C5	1.4490	2.4948	3.4997	3.9184		2.3370	1.3679	2.2922	4.0498	4.8763	1.0801	3.3784	2.1852	3.3252
C6	1.4490	2.4948	3.9184	3.4997	2.3370		2.2922	1.3679	4.8763	4.0498	3.3784	1.0801	3.3252	2.1852
C7	2.2690	3.5719	4.7572	4.9552	1.3679	2.2922		1.4475	5.3908	5.7992	2.1995	3.3444	1.0803	2.2490
C8	2.2690	3.5719	4.9552	4.7572	2.2922	1.3679	1.4475		5.7992	5.3908	3.3444	2.1995	2.2490	1.0803
H9	3.5431	2.4128	1.0750	2.3132	4.0498	4.8763	5.3908	5.7992		3.1570	3.7360	5.2726	6.2115	6.8607
H10	3.5431	2.4128	2.3132	1.0750	4.8763	4.0498	5.7992	5.3908	3.1570		5.2726	3.7360	6.8607	6.2115
H11	2.2516	2.8753	3.4735	4.2299	1.0801	3.3784	2.1995	3.3444	3.7360	5.2726		4.3848	2.6608	4.3435
H12	2.2516	2.8753	4.2299	3.4735	3.3784	1.0801	3.3444	2.1995	5.2726	3.7360	4.3848		4.3435	2.6608
H13	3.3193	4.5838	5.6821	5.9882	2.1852	3.3252	1.0803	2.2490	6.2115	6.8607	2.6608	4.3435		2.6880
H14	3.3193	4.5838	5.9882	5.6821	3.3252	2.1852	2.2490	1.0803	6.8607	6.2115	4.3435	2.6608	2.6880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.179	C1	C2	C4	152.179
C1	C5	C7	107.281	C1	C5	H11	125.185
C1	C6	C8	107.281	C1	C6	H12	125.185
C2	C1	C5	126.254	C2	C1	C6	126.254
C2	C3	C4	62.179	C2	C3	H9	149.576
C2	C4	C3	62.179	C2	C4	H10	149.576
C3	C2	C4	55.642	C3	C4	H10	148.245
C4	C3	H9	148.245	C5	C1	C6	107.492
C5	C7	C8	108.973	C5	C7	H13	125.989
C6	C8	C7	108.973	C6	C8	H14	125.989
C7	C5	H11	127.534	C7	C8	H14	125.039
C8	C6	H12	127.534	C8	C7	H13	125.039

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: MP2=FULL/TZVP

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: MP2=FULL/TZVP

States and conformations

All results from a given calculation for C₈H₆ (Calicene)