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	hartrees
Energy at 0K	-307.332608
Energy at 298.15K	-307.337069
HF Energy	-306.288605
Nuclear repulsion energy	299.911765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3355	3161	9.59
2	A₁	3279	3090	14.21
3	A₁	3258	3069	4.63
4	A₁	1872	1764	549.71
5	A₁	1593	1501	67.28
6	A₁	1528	1440	39.38
7	A₁	1447	1363	94.95
8	A₁	1242	1170	30.54
9	A₁	1111	1047	11.21
10	A₁	1057	996	11.14
11	A₁	975	919	10.93
12	A₁	900	848	38.34
13	A₁	493	465	0.35
14	A₂	874	824	0.00
15	A₂	803	757	0.00
16	A₂	652	615	0.00
17	A₂	546	514	0.00
18	A₂	212	200	0.00
19	B₁	829	781	1.83
20	B₁	711	670	121.93
21	B₁	650	613	15.25
22	B₁	558	526	1.48
23	B₁	383	361	9.64
24	B₁	110	104	4.43
25	B₂	3318	3126	6.00
26	B₂	3272	3083	21.69
27	B₂	3249	3061	1.17
28	B₂	1600	1507	0.39
29	B₂	1384	1304	0.01
30	B₂	1264	1191	0.56
31	B₂	1139	1073	13.78
32	B₂	1122	1057	7.38
33	B₂	964	908	7.28
34	B₂	840	791	1.41
35	B₂	501	472	1.41
36	B₂	146	138	1.57

Atom	y (Å)	z (Å)
C1	0.000	-0.048
C2	0.000	1.302
C3	0.666	2.566
C4	-0.666	2.566
C5	1.170	-0.907
C6	-1.170	-0.907
C7	0.725	-2.201
C8	-0.725	-2.201
H9	1.587	3.132
H10	-1.587	3.132
H11	2.198	-0.559
H12	-2.198	-0.559
H13	1.347	-3.090
H14	-1.347	-3.090

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3500	2.6983	2.6983	1.4512	1.4512	2.2712	2.2712	3.5544	3.5544	2.2563	2.2563	3.3265	3.3265
C2	1.3500		1.4295	1.4295	2.4992	2.4992	3.5766	3.5766	2.4226	2.4226	2.8798	2.8798	4.5935	4.5935
C3	2.6983	1.4295		1.3327	3.5094	3.9287	4.7675	4.9660	1.0805	2.3231	3.4807	4.2395	5.6971	6.0039
C4	2.6983	1.4295	1.3327		3.9287	3.5094	4.9660	4.7675	2.3231	1.0805	4.2395	3.4807	6.0039	5.6971
C5	1.4512	2.4992	3.5094	3.9287		2.3403	1.3686	2.2948	4.0603	4.8901	1.0846	3.3857	2.1904	3.3320
C6	1.4512	2.4992	3.9287	3.5094	2.3403		2.2948	1.3686	4.8901	4.0603	3.3857	1.0846	3.3320	2.1904
C7	2.2712	3.5766	4.7675	4.9660	1.3686	2.2948		1.4497	5.4022	5.8125	2.2053	3.3519	1.0851	2.2545
C8	2.2712	3.5766	4.9660	4.7675	2.2948	1.3686	1.4497		5.8125	5.4022	3.3519	2.2053	2.2545	1.0851
H9	3.5544	2.4226	1.0805	2.3231	4.0603	4.8901	5.4022	5.8125		3.1736	3.7418	5.2868	6.2268	6.8791
H10	3.5544	2.4226	2.3231	1.0805	4.8901	4.0603	5.8125	5.4022	3.1736		5.2868	3.7418	6.8791	6.2268
H11	2.2563	2.8798	3.4807	4.2395	1.0846	3.3857	2.2053	3.3519	3.7418	5.2868		4.3954	2.6697	4.3552
H12	2.2563	2.8798	4.2395	3.4807	3.3857	1.0846	3.3519	2.2053	5.2868	3.7418	4.3954		4.3552	2.6697
H13	3.3265	4.5935	5.6971	6.0039	2.1904	3.3320	1.0851	2.2545	6.2268	6.8791	2.6697	4.3552		2.6938
H14	3.3265	4.5935	6.0039	5.6971	3.3320	2.1904	2.2545	1.0851	6.8791	6.2268	4.3552	2.6697	2.6938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.216	C1	C2	C4	152.216
C1	C5	C7	107.271	C1	C5	H11	125.069
C1	C6	C8	107.271	C1	C6	H12	125.069
C2	C1	C5	126.259	C2	C1	C6	126.259
C2	C3	C4	62.216	C2	C3	H9	149.366
C2	C4	C3	62.216	C2	C4	H10	149.366
C3	C2	C4	55.568	C3	C4	H10	148.418
C4	C3	H9	148.418	C5	C1	C6	107.481
C5	C7	C8	108.988	C5	C7	H13	126.036
C6	C8	C7	108.988	C6	C8	H14	126.036
C7	C5	H11	127.660	C7	C8	H14	124.976
C8	C6	H12	127.660	C8	C7	H13	124.976

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)