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	hartrees
Energy at 0K	-307.964135
Energy at 298.15K	-307.968799
HF Energy	-307.627814
Nuclear repulsion energy	299.562808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3341	3171	6.82
2	A₁	3269	3103	16.28
3	A₁	3247	3082	9.16
4	A₁	1835	1742	530.84
5	A₁	1592	1512	98.58
6	A₁	1518	1441	57.94
7	A₁	1435	1363	99.36
8	A₁	1232	1169	27.68
9	A₁	1101	1045	9.56
10	A₁	1040	987	10.78
11	A₁	967	918	7.51
12	A₁	895	849	42.86
13	A₁	491	466	0.19
14	A₂	904	858	0.00
15	A₂	872	828	0.00
16	A₂	687	652	0.00
17	A₂	581	551	0.00
18	A₂	213	202	0.00
19	B₁	868	824	0.12
20	B₁	743	706	89.38
21	B₁	697	661	32.02
22	B₁	614	582	2.22
23	B₁	420	399	7.76
24	B₁	132	125	4.94
25	B₂	3303	3135	3.18
26	B₂	3262	3096	29.76
27	B₂	3237	3073	1.87
28	B₂	1602	1520	0.30
29	B₂	1367	1297	0.17
30	B₂	1249	1186	1.20
31	B₂	1126	1069	18.98
32	B₂	1117	1060	3.86
33	B₂	950	901	5.35
34	B₂	837	795	1.69
35	B₂	498	473	1.06
36	B₂	147	140	1.60

Atom	y (Å)	z (Å)
C1	0.000	-0.046
C2	0.000	1.306
C3	0.664	2.573
C4	-0.664	2.573
C5	1.172	-0.912
C6	-1.172	-0.912
C7	0.727	-2.204
C8	-0.727	-2.204
H9	1.584	3.138
H10	-1.584	3.138
H11	2.198	-0.566
H12	-2.198	-0.566
H13	1.347	-3.093
H14	-1.347	-3.093

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3522	2.7022	2.7022	1.4566	1.4566	2.2768	2.2768	3.5566	3.5566	2.2584	2.2584	3.3307	3.3307
C2	1.3522		1.4306	1.4306	2.5081	2.5081	3.5843	3.5843	2.4218	2.4218	2.8870	2.8870	4.6000	4.6000
C3	2.7022	1.4306		1.3285	3.5213	3.9386	4.7771	4.9753	1.0793	2.3178	3.4936	4.2479	5.7063	6.0118
C4	2.7022	1.4306	1.3285		3.9386	3.5213	4.9753	4.7771	2.3178	1.0793	4.2479	3.4936	6.0118	5.7063
C5	1.4566	2.5081	3.5213	3.9386		2.3433	1.3663	2.2970	4.0709	4.8983	1.0827	3.3871	2.1878	3.3318
C6	1.4566	2.5081	3.9386	3.5213	2.3433		2.2970	1.3663	4.8983	4.0709	3.3871	1.0827	3.3318	2.1878
C7	2.2768	3.5843	4.7771	4.9753	1.3663	2.2970		1.4550	5.4102	5.8205	2.2008	3.3524	1.0835	2.2571
C8	2.2768	3.5843	4.9753	4.7771	2.2970	1.3663	1.4550		5.8205	5.4102	3.3524	2.2008	2.2571	1.0835
H9	3.5566	2.4218	1.0793	2.3178	4.0709	4.8983	5.4102	5.8205		3.1671	3.7550	5.2935	6.2352	6.8856
H10	3.5566	2.4218	2.3178	1.0793	4.8983	4.0709	5.8205	5.4102	3.1671		5.2935	3.7550	6.8856	6.2352
H11	2.2584	2.8870	3.4936	4.2479	1.0827	3.3871	2.2008	3.3524	3.7550	5.2935		4.3955	2.6656	4.3531
H12	2.2584	2.8870	4.2479	3.4936	3.3871	1.0827	3.3524	2.2008	5.2935	3.7550	4.3955		4.3531	2.6656
H13	3.3307	4.6000	5.7063	6.0118	2.1878	3.3318	1.0835	2.2571	6.2352	6.8856	2.6656	4.3531		2.6947
H14	3.3307	4.6000	6.0118	5.7063	3.3318	2.1878	2.2571	1.0835	6.8856	6.2352	4.3531	2.6656	2.6947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.334	C1	C2	C4	152.334
C1	C5	C7	107.477	C1	C5	H11	124.940
C1	C6	C8	107.477	C1	C6	H12	124.940
C2	C1	C5	126.448	C2	C1	C6	126.448
C2	C3	C4	62.334	C2	C3	H9	149.260
C2	C4	C3	62.334	C2	C4	H10	149.260
C3	C2	C4	55.332	C3	C4	H10	148.406
C4	C3	H9	148.406	C5	C1	C6	107.104
C5	C7	C8	108.971	C5	C7	H13	126.131
C6	C8	C7	108.971	C6	C8	H14	126.131
C7	C5	H11	127.583	C7	C8	H14	124.897
C8	C6	H12	127.583	C8	C7	H13	124.897

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.029
2	C	0.090
3	C	-0.137
4	C	-0.137
5	C	-0.168
6	C	-0.168
7	C	-0.178
8	C	-0.178
9	H	0.200
10	H	0.200
11	H	0.124
12	H	0.124
13	H	0.129
14	H	0.129

<r²>	270.033
(<r²>)^1/2	16.433

All results from a given calculation for C8H6 (Calicene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)