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	hartrees
Energy at 0K	-306.461987
Energy at 298.15K	-306.466553
HF Energy	-306.461987
Nuclear repulsion energy	296.143604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3247	3226	2.78
2	A₁	3184	3163	15.60
3	A₁	3157	3137	7.30
4	A₁	1744	1733	386.95
5	A₁	1512	1502	52.87
6	A₁	1434	1424	33.35
7	A₁	1355	1346	66.97
8	A₁	1163	1156	33.23
9	A₁	1078	1071	1.38
10	A₁	974	968	11.87
11	A₁	922	916	1.79
12	A₁	870	864	45.33
13	A₁	470	467	0.99
14	A₂	903	897	0.00
15	A₂	891	885	0.00
16	A₂	685	680	0.00
17	A₂	582	579	0.00
18	A₂	209	208	0.00
19	B₁	871	865	0.09
20	B₁	736	732	62.01
21	B₁	708	703	93.53
22	B₁	615	611	5.72
23	B₁	423	420	8.09
24	B₁	134	133	6.16
25	B₂	3205	3184	2.98
26	B₂	3174	3153	23.74
27	B₂	3147	3127	2.21
28	B₂	1519	1509	0.11
29	B₂	1302	1294	0.09
30	B₂	1157	1150	0.20
31	B₂	1093	1086	14.46
32	B₂	1061	1054	13.40
33	B₂	858	853	2.77
34	B₂	835	829	1.22
35	B₂	469	466	1.09
36	B₂	147	147	1.69

Atom	y (Å)	z (Å)
C1	0.000	-0.042
C2	0.000	1.310
C3	0.671	2.607
C4	-0.671	2.607
C5	1.188	-0.926
C6	-1.188	-0.926
C7	0.739	-2.228
C8	-0.739	-2.228
H9	1.588	3.178
H10	-1.588	3.178
H11	2.217	-0.577
H12	-2.217	-0.577
H13	1.356	-3.123
H14	-1.356	-3.123

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3516	2.7330	2.7330	1.4811	1.4811	2.3078	2.3078	3.5905	3.5905	2.2809	2.2809	3.3668	3.3668
C2	1.3516		1.4611	1.4611	2.5320	2.5320	3.6142	3.6142	2.4523	2.4523	2.9115	2.9115	4.6360	4.6360
C3	2.7330	1.4611		1.3424	3.5713	3.9930	4.8361	5.0370	1.0802	2.3306	3.5403	4.2996	5.7717	6.0790
C4	2.7330	1.4611	1.3424		3.9930	3.5713	5.0370	4.8361	2.3306	1.0802	4.2996	3.5403	6.0790	5.7717
C5	1.4811	2.5320	3.5713	3.9930		2.3762	1.3772	2.3257	4.1238	4.9553	1.0865	3.4230	2.2036	3.3618
C6	1.4811	2.5320	3.9930	3.5713	2.3762		2.3257	1.3772	4.9553	4.1238	3.4230	1.0865	3.3618	2.2036
C7	2.3078	3.6142	4.8361	5.0370	1.3772	2.3257		1.4781	5.4725	5.8860	2.2157	3.3858	1.0875	2.2786
C8	2.3078	3.6142	5.0370	4.8361	2.3257	1.3772	1.4781		5.8860	5.4725	3.3858	2.2157	2.2786	1.0875
H9	3.5905	2.4523	1.0802	2.3306	4.1238	4.9553	5.4725	5.8860		3.1768	3.8078	5.3466	6.3058	6.9556
H10	3.5905	2.4523	2.3306	1.0802	4.9553	4.1238	5.8860	5.4725	3.1768		5.3466	3.8078	6.9556	6.3058
H11	2.2809	2.9115	3.5403	4.2996	1.0865	3.4230	2.2157	3.3858	3.8078	5.3466		4.4342	2.6875	4.3876
H12	2.2809	2.9115	4.2996	3.5403	3.4230	1.0865	3.3858	2.2157	5.3466	3.8078	4.4342		4.3876	2.6875
H13	3.3668	4.6360	5.7717	6.0790	2.2036	3.3618	1.0875	2.2786	6.3058	6.9556	2.6875	4.3876		2.7126
H14	3.3668	4.6360	6.0790	5.7717	3.3618	2.2036	2.2786	1.0875	6.9556	6.3058	4.3876	2.6875	2.7126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.652	C1	C2	C4	152.652
C1	C5	C7	107.633	C1	C5	H11	124.615
C1	C6	C8	107.633	C1	C6	H12	124.615
C2	C1	C5	126.662	C2	C1	C6	126.662
C2	C3	C4	62.652	C2	C3	H9	149.236
C2	C4	C3	62.652	C2	C4	H10	149.236
C3	C2	C4	54.697	C3	C4	H10	148.112
C4	C3	H9	148.112	C5	C1	C6	106.676
C5	C7	C8	109.029	C5	C7	H13	126.387
C6	C8	C7	109.029	C6	C8	H14	126.387
C7	C5	H11	127.752	C7	C8	H14	124.583
C8	C6	H12	127.752	C8	C7	H13	124.583

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: BLYP/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	-0.207
2	C	0.075
3	C	-0.060
4	C	-0.060
5	C	-0.161
6	C	-0.161
7	C	-0.175
8	C	-0.175
9	H	0.190
10	H	0.190
11	H	0.133
12	H	0.133
13	H	0.140
14	H	0.140

<r²>	276.076
(<r²>)^1/2	16.616

All results from a given calculation for C8H6 (Calicene)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)