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	hartrees
Energy at 0K	-308.013952
Energy at 298.15K	-308.018492
HF Energy	-307.651448
Nuclear repulsion energy	299.442691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3338	3175	12.34
2	A₁	3273	3113	12.79
3	A₁	3251	3092	6.74
4	A₁	1819	1730	598.32
5	A₁	1578	1500	101.98
6	A₁	1500	1426	64.50
7	A₁	1424	1354	110.49
8	A₁	1225	1165	33.70
9	A₁	1092	1038	13.32
10	A₁	1036	986	8.19
11	A₁	961	914	9.97
12	A₁	891	847	44.93
13	A₁	489	465	0.12
14	A₂	897	853	0.00
15	A₂	881	838	0.00
16	A₂	692	659	0.00
17	A₂	576	548	0.00
18	A₂	207	197	0.00
19	B₁	874	831	0.05
20	B₁	731	695	154.37
21	B₁	682	648	16.16
22	B₁	566	539	12.23
23	B₁	361	344	7.04
24	B₁	104	99	6.63
25	B₂	3300	3139	6.00
26	B₂	3265	3105	24.49
27	B₂	3242	3083	1.23
28	B₂	1580	1502	2.64
29	B₂	1360	1294	0.49
30	B₂	1244	1183	2.50
31	B₂	1125	1070	14.60
32	B₂	1107	1053	9.24
33	B₂	953	906	7.15
34	B₂	836	795	1.87
35	B₂	495	471	0.81
36	B₂	147	140	1.70

Atom	y (Å)	z (Å)
C1	0.000	-0.046
C2	0.000	1.309
C3	0.665	2.573
C4	-0.665	2.573
C5	1.172	-0.910
C6	-1.172	-0.910
C7	0.727	-2.207
C8	-0.727	-2.207
H9	1.583	3.138
H10	-1.583	3.138
H11	2.197	-0.568
H12	-2.197	-0.568
H13	1.348	-3.092
H14	-1.348	-3.092

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3554	2.7027	2.7027	1.4558	1.4558	2.2794	2.2794	3.5563	3.5563	2.2583	2.2583	3.3308	3.3308
C2	1.3554		1.4286	1.4286	2.5097	2.5097	3.5901	3.5901	2.4189	2.4189	2.8899	2.8899	4.6031	4.6031
C3	2.7027	1.4286		1.3308	3.5202	3.9383	4.7803	4.9785	1.0774	2.3181	3.4949	4.2500	5.7064	6.0125
C4	2.7027	1.4286	1.3308		3.9383	3.5202	4.9785	4.7803	2.3181	1.0774	4.2500	3.4949	6.0125	5.7064
C5	1.4558	2.5097	3.5202	3.9383		2.3432	1.3705	2.2988	4.0696	4.8968	1.0811	3.3860	2.1890	3.3328
C6	1.4558	2.5097	3.9383	3.5202	2.3432		2.2988	1.3705	4.8968	4.0696	3.3860	1.0811	3.3328	2.1890
C7	2.2794	3.5901	4.7803	4.9785	1.3705	2.2988		1.4536	5.4132	5.8227	2.2015	3.3517	1.0816	2.2556
C8	2.2794	3.5901	4.9785	4.7803	2.2988	1.3705	1.4536		5.8227	5.4132	3.3517	2.2015	2.2556	1.0816
H9	3.5563	2.4189	1.0774	2.3181	4.0696	4.8968	5.4132	5.8227		3.1654	3.7572	5.2939	6.2351	6.8854
H10	3.5563	2.4189	2.3181	1.0774	4.8968	4.0696	5.8227	5.4132	3.1654		5.2939	3.7572	6.8854	6.2351
H11	2.2583	2.8899	3.4949	4.2500	1.0811	3.3860	2.2015	3.3517	3.7572	5.2939		4.3942	2.6632	4.3517
H12	2.2583	2.8899	4.2500	3.4949	3.3860	1.0811	3.3517	2.2015	5.2939	3.7572	4.3942		4.3517	2.6632
H13	3.3308	4.6031	5.7064	6.0125	2.1890	3.3328	1.0816	2.2556	6.2351	6.8854	2.6632	4.3517		2.6954
H14	3.3308	4.6031	6.0125	5.7064	3.3328	2.1890	2.2556	1.0816	6.8854	6.2351	4.3517	2.6632	2.6954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.238	C1	C2	C4	152.238
C1	C5	C7	107.471	C1	C5	H11	125.137
C1	C6	C8	107.471	C1	C6	H12	125.137
C2	C1	C5	126.410	C2	C1	C6	126.410
C2	C3	C4	62.238	C2	C3	H9	149.401
C2	C4	C3	62.238	C2	C4	H10	149.401
C3	C2	C4	55.524	C3	C4	H10	148.361
C4	C3	H9	148.361	C5	C1	C6	107.180
C5	C7	C8	108.939	C5	C7	H13	126.026
C6	C8	C7	108.939	C6	C8	H14	126.026
C7	C5	H11	127.391	C7	C8	H14	125.035
C8	C6	H12	127.391	C8	C7	H13	125.035

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: B2PLYP=FULL/6-31+G**

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: B2PLYP=FULL/6-31+G**

States and conformations

All results from a given calculation for C₈H₆ (Calicene)