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	hartrees
Energy at 0K	-306.597772
Energy at 298.15K	-306.602628
HF Energy	-306.597772
Nuclear repulsion energy	298.485764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3342	3225	6.82
2	A₁	3267	3152	14.64
3	A₁	3240	3126	4.14
4	A₁	1810	1747	464.19
5	A₁	1568	1513	68.26
6	A₁	1490	1437	56.99
7	A₁	1401	1352	80.80
8	A₁	1204	1162	33.12
9	A₁	1110	1071	3.05
10	A₁	1005	969	14.97
11	A₁	954	920	2.64
12	A₁	898	866	53.33
13	A₁	487	470	1.18
14	A₂	948	915	0.00
15	A₂	944	911	0.00
16	A₂	728	702	0.00
17	A₂	605	584	0.00
18	A₂	218	210	0.00
19	B₁	923	891	0.00
20	B₁	772	745	57.54
21	B₁	747	721	116.97
22	B₁	639	616	8.20
23	B₁	447	431	8.18
24	B₁	138	133	6.57
25	B₂	3299	3183	7.41
26	B₂	3256	3142	19.88
27	B₂	3231	3118	1.64
28	B₂	1580	1524	0.02
29	B₂	1346	1298	0.06
30	B₂	1208	1165	0.52
31	B₂	1127	1088	17.40
32	B₂	1110	1071	10.88
33	B₂	921	889	3.39
34	B₂	864	833	1.11
35	B₂	489	472	1.04
36	B₂	152	147	1.78

Atom	y (Å)	z (Å)
C1	0.000	-0.040
C2	0.000	1.301
C3	0.666	2.586
C4	-0.666	2.586
C5	1.179	-0.919
C6	-1.179	-0.919
C7	0.734	-2.210
C8	-0.734	-2.210
H9	1.578	3.149
H10	-1.578	3.149
H11	2.202	-0.574
H12	-2.202	-0.574
H13	1.348	-3.099
H14	-1.348	-3.099

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3411	2.7089	2.7089	1.4705	1.4705	2.2908	2.2908	3.5583	3.5583	2.2656	2.2656	3.3428	3.3428
C2	1.3411		1.4470	1.4470	2.5136	2.5136	3.5870	3.5870	2.4303	2.4303	2.8919	2.8919	4.6019	4.6019
C3	2.7089	1.4470		1.3315	3.5421	3.9606	4.7962	4.9960	1.0724	2.3137	3.5131	4.2668	5.7256	6.0309
C4	2.7089	1.4470	1.3315		3.9606	3.5421	4.9960	4.7962	2.3137	1.0724	4.2668	3.5131	6.0309	5.7256
C5	1.4705	2.5136	3.5421	3.9606		2.3579	1.3654	2.3082	4.0875	4.9144	1.0796	3.3984	2.1866	3.3374
C6	1.4705	2.5136	3.9606	3.5421	2.3579		2.3082	1.3654	4.9144	4.0875	3.3984	1.0796	3.3374	2.1866
C7	2.2908	3.5870	4.7962	4.9960	1.3654	2.3082		1.4689	5.4250	5.8368	2.1978	3.3614	1.0802	2.2643
C8	2.2908	3.5870	4.9960	4.7962	2.3082	1.3654	1.4689		5.8368	5.4250	3.3614	2.1978	2.2643	1.0802
H9	3.5583	2.4303	1.0724	2.3137	4.0875	4.9144	5.4250	5.8368		3.1567	3.7746	5.3055	6.2523	6.8994
H10	3.5583	2.4303	2.3137	1.0724	4.9144	4.0875	5.8368	5.4250	3.1567		5.3055	3.7746	6.8994	6.2523
H11	2.2656	2.8919	3.5131	4.2668	1.0796	3.3984	2.1978	3.3614	3.7746	5.3055		4.4037	2.6657	4.3564
H12	2.2656	2.8919	4.2668	3.5131	3.3984	1.0796	3.3614	2.1978	5.3055	3.7746	4.4037		4.3564	2.6657
H13	3.3428	4.6019	5.7256	6.0309	2.1866	3.3374	1.0802	2.2643	6.2523	6.8994	2.6657	4.3564		2.6961
H14	3.3428	4.6019	6.0309	5.7256	3.3374	2.1866	2.2643	1.0802	6.8994	6.2523	4.3564	2.6657	2.6961

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.607	C1	C2	C4	152.607
C1	C5	C7	107.704	C1	C5	H11	124.648
C1	C6	C8	107.704	C1	C6	H12	124.648
C2	C1	C5	126.703	C2	C1	C6	126.703
C2	C3	C4	62.607	C2	C3	H9	149.074
C2	C4	C3	62.607	C2	C4	H10	149.074
C3	C2	C4	54.786	C3	C4	H10	148.318
C4	C3	H9	148.318	C5	C1	C6	106.593
C5	C7	C8	108.999	C5	C7	H13	126.387
C6	C8	C7	108.999	C6	C8	H14	126.387
C7	C5	H11	127.648	C7	C8	H14	124.613
C8	C6	H12	127.648	C8	C7	H13	124.613

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: B3LYP/3-21G

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	-0.236
2	C	0.063
3	C	-0.073
4	C	-0.073
5	C	-0.175
6	C	-0.175
7	C	-0.200
8	C	-0.200
9	H	0.216
10	H	0.216
11	H	0.156
12	H	0.156
13	H	0.163
14	H	0.163

<r²>	272.032
(<r²>)^1/2	16.493

All results from a given calculation for C8H6 (Calicene)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₈H₆ (Calicene)