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	hartrees
Energy at 0K	-308.314249
Energy at 298.15K	-308.318985
HF Energy	-308.314249
Nuclear repulsion energy	299.421694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3313	3181	5.48
2	A₁	3244	3115	15.78
3	A₁	3222	3094	12.60
4	A₁	1826	1753	501.20
5	A₁	1597	1534	126.85
6	A₁	1511	1451	70.84
7	A₁	1425	1368	99.35
8	A₁	1226	1178	26.58
9	A₁	1091	1048	8.75
10	A₁	1030	989	10.70
11	A₁	957	919	7.89
12	A₁	889	854	43.20
13	A₁	489	470	0.13
14	A₂	920	884	0.00
15	A₂	905	869	0.00
16	A₂	700	672	0.00
17	A₂	592	569	0.00
18	A₂	212	204	0.00
19	B₁	886	851	0.01
20	B₁	765	735	53.06
21	B₁	725	696	57.79
22	B₁	634	609	2.37
23	B₁	437	420	7.39
24	B₁	138	133	4.89
25	B₂	3274	3144	2.14
26	B₂	3237	3109	33.00
27	B₂	3211	3084	2.79
28	B₂	1601	1538	0.43
29	B₂	1353	1299	0.31
30	B₂	1236	1187	1.56
31	B₂	1116	1072	21.42
32	B₂	1109	1065	1.91
33	B₂	940	902	5.16
34	B₂	833	800	1.79
35	B₂	496	476	0.92
36	B₂	148	142	1.64

Atom	y (Å)	z (Å)
C1	0.000	-0.046
C2	0.000	1.307
C3	0.663	2.575
C4	-0.663	2.575
C5	1.172	-0.914
C6	-1.172	-0.914
C7	0.728	-2.205
C8	-0.728	-2.205
H9	1.583	3.142
H10	-1.583	3.142
H11	2.199	-0.568
H12	-2.199	-0.568
H13	1.348	-3.095
H14	-1.348	-3.095

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3527	2.7030	2.7030	1.4589	1.4589	2.2788	2.2788	3.5590	3.5590	2.2607	2.2607	3.3341	3.3341
C2	1.3527		1.4306	1.4306	2.5115	2.5115	3.5867	3.5867	2.4233	2.4233	2.8905	2.8905	4.6039	4.6039
C3	2.7030	1.4306		1.3257	3.5258	3.9420	4.7802	4.9781	1.0808	2.3162	3.4988	4.2512	5.7111	6.0159
C4	2.7030	1.4306	1.3257		3.9420	3.5258	4.9781	4.7802	2.3162	1.0808	4.2512	3.4988	6.0159	5.7111
C5	1.4589	2.5115	3.5258	3.9420		2.3446	1.3652	2.2975	4.0767	4.9033	1.0837	3.3894	2.1881	3.3331
C6	1.4589	2.5115	3.9420	3.5258	2.3446		2.2975	1.3652	4.9033	4.0767	3.3894	1.0837	3.3331	2.1881
C7	2.2788	3.5867	4.7802	4.9781	1.3652	2.2975		1.4564	5.4149	5.8250	2.2006	3.3540	1.0847	2.2591
C8	2.2788	3.5867	4.9781	4.7802	2.2975	1.3652	1.4564		5.8250	5.4149	3.3540	2.2006	2.2591	1.0847
H9	3.5590	2.4233	1.0808	2.3162	4.0767	4.9033	5.4149	5.8250		3.1656	3.7614	5.2984	6.2414	6.8914
H10	3.5590	2.4233	2.3162	1.0808	4.9033	4.0767	5.8250	5.4149	3.1656		5.2984	3.7614	6.8914	6.2414
H11	2.2607	2.8905	3.4988	4.2512	1.0837	3.3894	2.2006	3.3540	3.7614	5.2984		4.3989	2.6660	4.3553
H12	2.2607	2.8905	4.2512	3.4988	3.3894	1.0837	3.3540	2.2006	5.2984	3.7614	4.3989		4.3553	2.6660
H13	3.3341	4.6039	5.7111	6.0159	2.1881	3.3331	1.0847	2.2591	6.2414	6.8914	2.6660	4.3553		2.6964
H14	3.3341	4.6039	6.0159	5.7111	3.3331	2.1881	2.2591	1.0847	6.8914	6.2414	4.3553	2.6660	2.6964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.397	C1	C2	C4	152.397
C1	C5	C7	107.545	C1	C5	H11	124.881
C1	C6	C8	107.545	C1	C6	H12	124.881
C2	C1	C5	126.528	C2	C1	C6	126.528
C2	C3	C4	62.397	C2	C3	H9	149.259
C2	C4	C3	62.397	C2	C4	H10	149.259
C3	C2	C4	55.206	C3	C4	H10	148.344
C4	C3	H9	148.344	C5	C1	C6	106.943
C5	C7	C8	108.983	C5	C7	H13	126.155
C6	C8	C7	108.983	C6	C8	H14	126.155
C7	C5	H11	127.574	C7	C8	H14	124.862
C8	C6	H12	127.574	C8	C7	H13	124.862

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: B3LYP/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	0.005
2	C	0.107
3	C	-0.129
4	C	-0.129
5	C	-0.161
6	C	-0.161
7	C	-0.159
8	C	-0.159
9	H	0.180
10	H	0.180
11	H	0.104
12	H	0.104
13	H	0.109
14	H	0.109

<r²>	270.278
(<r²>)^1/2	16.440

All results from a given calculation for C8H6 (Calicene)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)