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	hartrees
Energy at 0K	-307.483482
Energy at 298.15K
HF Energy	-306.381759
Nuclear repulsion energy	300.291118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3358	3184	16.14
2	A₁	3279	3108	13.67
3	A₁	3254	3085	4.24
4	A₁	1852	1755	736.22
5	A₁	1618	1534	106.73
6	A₁	1538	1458	128.14
7	A₁	1435	1360	108.08
8	A₁	1235	1171	30.25
9	A₁	1103	1046	9.55
10	A₁	1027	974	19.63
11	A₁	968	918	6.28
12	A₁	894	848	70.72
13	A₁	493	468	1.86
14	A₂	857	812	0.00
15	A₂	716	679	0.00
16	A₂	592	562	0.00
17	A₂	221	210	0.00
18	A₂	201	191	0.00
19	B₁	795	753	1.15
20	B₁	651	617	154.23
21	B₁	600	569	9.62
22	B₁	389	368	1.30
23	B₁	170	161	9.61
24	B₁	488i	462i	1.23
25	B₂	3318	3145	5.95
26	B₂	3270	3100	24.09
27	B₂	3246	3078	0.53
28	B₂	1626	1541	1.70
29	B₂	1376	1305	0.10
30	B₂	1255	1190	1.77
31	B₂	1152	1092	11.26
32	B₂	1122	1064	6.41
33	B₂	977	926	7.59
34	B₂	844	800	1.68
35	B₂	504	478	1.38
36	B₂	149	141	1.52

Atom	y (Å)	z (Å)
C1	0.000	-0.040
C2	0.000	1.301
C3	0.660	2.566
C4	-0.660	2.566
C5	1.171	-0.912
C6	-1.171	-0.912
C7	0.731	-2.196
C8	-0.731	-2.196
H9	1.577	3.127
H10	-1.577	3.127
H11	2.196	-0.570
H12	-2.196	-0.570
H13	1.347	-3.083
H14	-1.347	-3.083

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3409	2.6883	2.6883	1.4602	1.4602	2.2763	2.2763	3.5382	3.5382	2.2590	2.2590	3.3278	3.3278
C2	1.3409		1.4270	1.4270	2.5036	2.5036	3.5722	3.5722	2.4129	2.4129	2.8849	2.8849	4.5862	4.5862
C3	2.6883	1.4270		1.3206	3.5150	3.9306	4.7622	4.9607	1.0747	2.3063	3.4916	4.2417	5.6905	5.9950
C4	2.6883	1.4270	1.3206		3.9306	3.5150	4.9607	4.7622	2.3063	1.0747	4.2417	3.4916	5.9950	5.6905
C5	1.4602	2.5036	3.5150	3.9306		2.3429	1.3575	2.2950	4.0596	4.8854	1.0801	3.3847	2.1783	3.3253
C6	1.4602	2.5036	3.9306	3.5150	2.3429		2.2950	1.3575	4.8854	4.0596	3.3847	1.0801	3.3253	2.1783
C7	2.2763	3.5722	4.7622	4.9607	1.3575	2.2950		1.4616	5.3901	5.8019	2.1887	3.3481	1.0803	2.2594
C8	2.2763	3.5722	4.9607	4.7622	2.2950	1.3575	1.4616		5.8019	5.3901	3.3481	2.1887	2.2594	1.0803
H9	3.5382	2.4129	1.0747	2.3063	4.0596	4.8854	5.3901	5.8019		3.1530	3.7490	5.2823	6.2148	6.8643
H10	3.5382	2.4129	2.3063	1.0747	4.8854	4.0596	5.8019	5.3901	3.1530		5.2823	3.7490	6.8643	6.2148
H11	2.2590	2.8849	3.4916	4.2417	1.0801	3.3847	2.1887	3.3481	3.7490	5.2823		4.3920	2.6526	4.3439
H12	2.2590	2.8849	4.2417	3.4916	3.3847	1.0801	3.3481	2.1887	5.2823	3.7490	4.3920		4.3439	2.6526
H13	3.3278	4.5862	5.6905	5.9950	2.1783	3.3253	1.0803	2.2594	6.2148	6.8643	2.6526	4.3439		2.6942
H14	3.3278	4.5862	5.9950	5.6905	3.3253	2.1783	2.2594	1.0803	6.8643	6.2148	4.3439	2.6526	2.6942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.435	C1	C2	C4	152.435
C1	C5	C7	107.715	C1	C5	H11	124.892
C1	C6	C8	107.715	C1	C6	H12	124.892
C2	C1	C5	126.656	C2	C1	C6	126.656
C2	C3	C4	62.435	C2	C3	H9	149.076
C2	C4	C3	62.435	C2	C4	H10	149.076
C3	C2	C4	55.129	C3	C4	H10	148.489
C4	C3	H9	148.489	C5	C1	C6	106.688
C5	C7	C8	108.941	C5	C7	H13	126.272
C6	C8	C7	108.941	C6	C8	H14	126.272
C7	C5	H11	127.393	C7	C8	H14	124.787
C8	C6	H12	127.393	C8	C7	H13	124.787

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: CCD/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: CCD/TZVP

States and conformations

All results from a given calculation for C₈H₆ (Calicene)