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	hartrees
Energy at 0K	-306.864992
Energy at 298.15K	-306.869055
HF Energy	-306.153948
Nuclear repulsion energy	295.752313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3334	3168	3.04
2	A₁	3246	3084	25.56
3	A₁	3216	3055	4.32
4	A₁	1828	1737	500.14
5	A₁	1523	1447	38.34
6	A₁	1490	1416	29.35
7	A₁	1412	1342	72.97
8	A₁	1204	1144	37.80
9	A₁	1114	1059	6.43
10	A₁	1026	975	13.71
11	A₁	968	919	1.89
12	A₁	893	848	50.88
13	A₁	481	457	1.85
14	A₂	776	737	0.00
15	A₂	746	709	0.00
16	A₂	611	581	0.00
17	A₂	529	502	0.00
18	A₂	205	195	0.00
19	B₁	793	754	4.40
20	B₁	653	620	126.09
21	B₁	560	532	32.04
22	B₁	502	477	26.78
23	B₁	229	217	3.48
24	B₁	121	115	3.85
25	B₂	3295	3131	3.03
26	B₂	3232	3071	34.48
27	B₂	3208	3048	0.00
28	B₂	1560	1482	0.66
29	B₂	1356	1288	0.29
30	B₂	1243	1181	0.14
31	B₂	1128	1071	20.48
32	B₂	1122	1066	0.28
33	B₂	918	872	5.89
34	B₂	855	812	1.16
35	B₂	495	470	1.68
36	B₂	151	143	1.28

Atom	y (Å)	z (Å)
C1	0.000	-0.045
C2	0.000	1.311
C3	0.678	2.609
C4	-0.678	2.609
C5	1.186	-0.924
C6	-1.186	-0.924
C7	0.738	-2.232
C8	-0.738	-2.232
H9	1.596	3.181
H10	-1.596	3.181
H11	2.219	-0.579
H12	-2.219	-0.579
H13	1.360	-3.125
H14	-1.360	-3.125

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3557	2.7391	2.7391	1.4764	1.4764	2.3084	2.3084	3.5985	3.5985	2.2822	2.2822	3.3672	3.3672
C2	1.3557		1.4646	1.4646	2.5301	2.5301	3.6190	3.6190	2.4580	2.4580	2.9145	2.9145	4.6398	4.6398
C3	2.7391	1.4646		1.3561	3.5693	3.9947	4.8416	5.0440	1.0810	2.3444	3.5407	4.3075	5.7746	6.0856
C4	2.7391	1.4646	1.3561		3.9947	3.5693	5.0440	4.8416	2.3444	1.0810	4.3075	3.5407	6.0856	5.7746
C5	1.4764	2.5301	3.5693	3.9947		2.3724	1.3829	2.3267	4.1248	4.9583	1.0888	3.4225	2.2080	3.3658
C6	1.4764	2.5301	3.9947	3.5693	2.3724		2.3267	1.3829	4.9583	4.1248	3.4225	1.0888	3.3658	2.2080
C7	2.3084	3.6190	4.8416	5.0440	1.3829	2.3267		1.4758	5.4802	5.8943	2.2196	3.3876	1.0884	2.2801
C8	2.3084	3.6190	5.0440	4.8416	2.3267	1.3829	1.4758		5.8943	5.4802	3.3876	2.2196	2.2801	1.0884
H9	3.5985	2.4580	1.0810	2.3444	4.1248	4.9583	5.4802	5.8943		3.1913	3.8107	5.3556	6.3100	6.9640
H10	3.5985	2.4580	2.3444	1.0810	4.9583	4.1248	5.8943	5.4802	3.1913		5.3556	3.8107	6.9640	6.3100
H11	2.2822	2.9145	3.5407	4.3075	1.0888	3.4225	2.2196	3.3876	3.8107	5.3556		4.4377	2.6872	4.3923
H12	2.2822	2.9145	4.3075	3.5407	3.4225	1.0888	3.3876	2.2196	5.3556	3.8107	4.4377		4.3923	2.6872
H13	3.3672	4.6398	5.7746	6.0856	2.2080	3.3658	1.0884	2.2801	6.3100	6.9640	2.6872	4.3923		2.7202
H14	3.3672	4.6398	6.0856	5.7746	3.3658	2.2080	2.2801	1.0884	6.9640	6.3100	4.3923	2.6872	2.7202

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.422	C1	C2	C4	152.422
C1	C5	C7	107.627	C1	C5	H11	124.979
C1	C6	C8	107.627	C1	C6	H12	124.979
C2	C1	C5	126.542	C2	C1	C6	126.542
C2	C3	C4	62.422	C2	C3	H9	149.493
C2	C4	C3	62.422	C2	C4	H10	149.493
C3	C2	C4	55.157	C3	C4	H10	148.085
C4	C3	H9	148.085	C5	C1	C6	106.916
C5	C7	C8	108.915	C5	C7	H13	126.218
C6	C8	C7	108.915	C6	C8	H14	126.218
C7	C5	H11	127.394	C7	C8	H14	124.867
C8	C6	H12	127.394	C8	C7	H13	124.867

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)