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	hartrees
Energy at 0K	-308.314258
Energy at 298.15K	-308.318997
HF Energy	-308.314258
Nuclear repulsion energy	299.421241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3312	3173	5.48
2	A₁	3244	3108	15.95
3	A₁	3221	3086	12.42
4	A₁	1826	1749	500.90
5	A₁	1597	1530	126.84
6	A₁	1510	1447	70.75
7	A₁	1425	1365	99.61
8	A₁	1227	1175	26.56
9	A₁	1092	1046	8.78
10	A₁	1030	987	10.70
11	A₁	957	917	7.88
12	A₁	889	852	43.15
13	A₁	489	469	0.13
14	A₂	921	882	0.00
15	A₂	905	867	0.00
16	A₂	700	671	0.00
17	A₂	592	567	0.00
18	A₂	212	203	0.00
19	B₁	886	849	0.01
20	B₁	765	733	53.05
21	B₁	725	695	57.85
22	B₁	634	608	2.35
23	B₁	437	419	7.35
24	B₁	139	133	4.89
25	B₂	3274	3136	2.14
26	B₂	3237	3101	33.06
27	B₂	3211	3076	2.71
28	B₂	1602	1534	0.43
29	B₂	1353	1296	0.31
30	B₂	1236	1184	1.56
31	B₂	1116	1069	21.38
32	B₂	1109	1062	1.96
33	B₂	940	900	5.16
34	B₂	833	798	1.80
35	B₂	496	475	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	-0.569
H12	-2.199	-0.569
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	2.2608	2.2608	3.3341	3.3341
C2	1.3527		1.4305	1.4305	2.5115	2.5115	3.5868	3.5868	2.4233	2.4233	2.8907	2.8907	4.6039	4.6039
C3	2.7030	1.4305		1.3257	3.5258	3.9420	4.7802	4.9781	1.0808	2.3162	3.4990	4.2514	5.7111	6.0159
C4	2.7030	1.4305	1.3257		3.9420	3.5258	4.9781	4.7802	2.3162	1.0808	4.2514	3.4990	6.0159	5.7111
C5	1.4589	2.5115	3.5258	3.9420		2.3446	1.3652	2.2975	4.0768	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	4.0768	3.3894	1.0837	3.3331	2.1881
C7	2.2788	3.5868	4.7802	4.9781	1.3652	2.2975		1.4564	5.4149	5.8251	2.2005	3.3539	1.0847	2.2591
C8	2.2788	3.5868	4.9781	4.7802	2.2975	1.3652	1.4564		5.8251	5.4149	3.3539	2.2005	2.2591	1.0847
H9	3.5590	2.4233	1.0808	2.3162	4.0768	4.9033	5.4149	5.8251		3.1656	3.7616	5.2986	6.2415	6.8914
H10	3.5590	2.4233	2.3162	1.0808	4.9033	4.0768	5.8251	5.4149	3.1656		5.2986	3.7616	6.8914	6.2415
H11	2.2608	2.8907	3.4990	4.2514	1.0837	3.3894	2.2005	3.3539	3.7616	5.2986		4.3989	2.6659	4.3552
H12	2.2608	2.8907	4.2514	3.4990	3.3894	1.0837	3.3539	2.2005	5.2986	3.7616	4.3989		4.3552	2.6659
H13	3.3341	4.6039	5.7111	6.0159	2.1881	3.3331	1.0847	2.2591	6.2415	6.8914	2.6659	4.3552		2.6964
H14	3.3341	4.6039	6.0159	5.7111	3.3331	2.1881	2.2591	1.0847	6.8914	6.2415	4.3552	2.6659	2.6964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.397	C1	C2	C4	152.397
C1	C5	C7	107.546	C1	C5	H11	124.889
C1	C6	C8	107.546	C1	C6	H12	124.889
C2	C1	C5	126.529	C2	C1	C6	126.529
C2	C3	C4	62.397	C2	C3	H9	149.261
C2	C4	C3	62.397	C2	C4	H10	149.261
C3	C2	C4	55.206	C3	C4	H10	148.342
C4	C3	H9	148.342	C5	C1	C6	106.942
C5	C7	C8	108.983	C5	C7	H13	126.156
C6	C8	C7	108.983	C6	C8	H14	126.156
C7	C5	H11	127.565	C7	C8	H14	124.861
C8	C6	H12	127.565	C8	C7	H13	124.861

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: B3LYPultrafine/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>	270.281
(<r²>)^1/2	16.440

All results from a given calculation for C8H6 (Calicene)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)