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	hartrees
Energy at 0K	-48.571989
Energy at 298.15K	-48.576818
HF Energy	-48.571989
Nuclear repulsion energy	145.025914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3278	3195	4.12
2	A₁	3212	3131	28.56
3	A₁	3182	3101	11.95
4	A₁	1776	1730	553.62
5	A₁	1515	1476	73.74
6	A₁	1472	1435	61.38
7	A₁	1393	1358	110.45
8	A₁	1188	1158	31.85
9	A₁	1089	1061	11.41
10	A₁	1014	988	6.26
11	A₁	951	927	6.66
12	A₁	875	853	50.48
13	A₁	474	462	0.36
14	A₂	947	922	0.00
15	A₂	913	890	0.00
16	A₂	761	742	0.00
17	A₂	591	576	0.00
18	A₂	211	206	0.00
19	B₁	931	907	2.75
20	B₁	799	779	119.96
21	B₁	722	704	81.80
22	B₁	633	617	7.08
23	B₁	426	415	12.72
24	B₁	146	143	6.05
25	B₂	3231	3149	2.10
26	B₂	3200	3118	47.12
27	B₂	3171	3090	1.79
28	B₂	1549	1510	1.06
29	B₂	1333	1299	0.16
30	B₂	1227	1196	1.84
31	B₂	1100	1072	25.04
32	B₂	1091	1063	6.34
33	B₂	898	875	5.19
34	B₂	833	812	1.62
35	B₂	485	472	0.95
36	B₂	147	143	1.78

Atom	y (Å)	z (Å)
C1	0.000	-0.048
C2	0.000	1.319
C3	0.677	2.620
C4	-0.677	2.620
C5	1.187	-0.929
C6	-1.187	-0.929
C7	0.738	-2.239
C8	-0.738	-2.239
H9	1.594	3.190
H10	-1.594	3.190
H11	2.216	-0.584
H12	-2.216	-0.584
H13	1.360	-3.129
H14	-1.360	-3.129

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3669	2.7522	2.7522	1.4780	1.4780	2.3118	2.3118	3.6093	3.6093	2.2797	2.2797	3.3675	3.3675
C2	1.3669		1.4665	1.4665	2.5416	2.5416	3.6334	3.6334	2.4583	2.4583	2.9206	2.9206	4.6509	4.6509
C3	2.7522	1.4665		1.3542	3.5846	4.0081	4.8589	5.0604	1.0801	2.3419	3.5538	4.3164	5.7888	6.0986
C4	2.7522	1.4665	1.3542		4.0081	3.5846	5.0604	4.8589	2.3419	1.0801	4.3164	3.5538	6.0986	5.7888
C5	1.4780	2.5416	3.5846	4.0081		2.3742	1.3852	2.3287	4.1387	4.9698	1.0851	3.4204	2.2070	3.3657
C6	1.4780	2.5416	4.0081	3.5846	2.3742		2.3287	1.3852	4.9698	4.1387	3.4204	1.0851	3.3657	2.2070
C7	2.3118	3.6334	4.8589	5.0604	1.3852	2.3287		1.4759	5.4961	5.9087	2.2190	3.3860	1.0857	2.2787
C8	2.3118	3.6334	5.0604	4.8589	2.3287	1.3852	1.4759		5.9087	5.4961	3.3860	2.2190	2.2787	1.0857
H9	3.6093	2.4583	1.0801	2.3419	4.1387	4.9698	5.4961	5.9087		3.1885	3.8247	5.3627	6.3232	6.9753
H10	3.6093	2.4583	2.3419	1.0801	4.9698	4.1387	5.9087	5.4961	3.1885		5.3627	3.8247	6.9753	6.3232
H11	2.2797	2.9206	3.5538	4.3164	1.0851	3.4204	2.2190	3.3860	3.8247	5.3627		4.4318	2.6852	4.3890
H12	2.2797	2.9206	4.3164	3.5538	3.4204	1.0851	3.3860	2.2190	5.3627	3.8247	4.4318		4.3890	2.6852
H13	3.3675	4.6509	5.7888	6.0986	2.2070	3.3657	1.0857	2.2787	6.3232	6.9753	2.6852	4.3890		2.7196
H14	3.3675	4.6509	6.0986	5.7888	3.3657	2.2070	2.2787	1.0857	6.9753	6.3232	4.3890	2.6852	2.7196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.503	C1	C2	C4	152.503
C1	C5	C7	107.647	C1	C5	H11	124.907
C1	C6	C8	107.647	C1	C6	H12	124.907
C2	C1	C5	126.566	C2	C1	C6	126.566
C2	C3	C4	62.503	C2	C3	H9	149.377
C2	C4	C3	62.503	C2	C4	H10	149.377
C3	C2	C4	54.995	C3	C4	H10	148.120
C4	C3	H9	148.120	C5	C1	C6	106.869
C5	C7	C8	108.919	C5	C7	H13	126.137
C6	C8	C7	108.919	C6	C8	H14	126.137
C7	C5	H11	127.446	C7	C8	H14	124.944
C8	C6	H12	127.446	C8	C7	H13	124.944

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: B3LYP/CEP-121G

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	0.724
2	C	-0.697
3	C	-0.194
4	C	-0.194
5	C	-0.180
6	C	-0.180
7	C	-0.215
8	C	-0.215
9	H	0.250
10	H	0.250
11	H	0.175
12	H	0.175
13	H	0.151
14	H	0.151

<r²>	214.220
(<r²>)^1/2	14.636

All results from a given calculation for C8H6 (Calicene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₈H₆ (Calicene)