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	hartrees
Energy at 0K	-308.207597
Energy at 298.15K	-308.212361
HF Energy	-308.207597
Nuclear repulsion energy	299.916856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3318	3180	8.64
2	A₁	3256	3121	12.43
3	A₁	3232	3098	10.01
4	A₁	1841	1764	514.13
5	A₁	1605	1538	122.18
6	A₁	1517	1454	84.66
7	A₁	1425	1366	93.96
8	A₁	1233	1182	23.11
9	A₁	1086	1041	10.44
10	A₁	1037	994	9.21
11	A₁	955	915	12.78
12	A₁	889	852	37.36
13	A₁	491	471	0.05
14	A₂	920	881	0.00
15	A₂	911	874	0.00
16	A₂	703	674	0.00
17	A₂	592	568	0.00
18	A₂	211	202	0.00
19	B₁	891	854	0.00
20	B₁	762	730	61.64
21	B₁	725	695	61.25
22	B₁	632	606	3.31
23	B₁	437	419	8.09
24	B₁	137	131	5.41
25	B₂	3278	3142	4.23
26	B₂	3249	3114	25.75
27	B₂	3221	3087	3.03
28	B₂	1605	1538	0.39
29	B₂	1356	1300	0.39
30	B₂	1236	1185	1.71
31	B₂	1123	1076	15.41
32	B₂	1104	1058	7.48
33	B₂	950	911	6.78
34	B₂	829	795	1.78
35	B₂	496	475	0.95
36	B₂	147	141	1.80

Atom	y (Å)	z (Å)
C1	0.000	-0.047
C2	0.000	1.305
C3	0.663	2.569
C4	-0.663	2.569
C5	1.170	-0.911
C6	-1.170	-0.911
C7	0.726	-2.201
C8	-0.726	-2.201
H9	1.582	3.136
H10	-1.582	3.136
H11	2.197	-0.567
H12	-2.197	-0.567
H13	1.347	-3.090
H14	-1.347	-3.090

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3525	2.6991	2.6991	1.4546	1.4546	2.2728	2.2728	3.5551	3.5551	2.2579	2.2579	3.3275	3.3275
C2	1.3525		1.4272	1.4272	2.5064	2.5064	3.5806	3.5806	2.4200	2.4200	2.8867	2.8867	4.5970	4.5970
C3	2.6991	1.4272		1.3260	3.5170	3.9336	4.7705	4.9682	1.0801	2.3158	3.4912	4.2445	5.7003	6.0054
C4	2.6991	1.4272	1.3260		3.9336	3.5170	4.9682	4.7705	2.3158	1.0801	4.2445	3.4912	6.0054	5.7003
C5	1.4546	2.5064	3.5170	3.9336		2.3407	1.3643	2.2935	4.0683	4.8947	1.0831	3.3852	2.1861	3.3292
C6	1.4546	2.5064	3.9336	3.5170	2.3407		2.2935	1.3643	4.8947	4.0683	3.3852	1.0831	3.3292	2.1861
C7	2.2728	3.5806	4.7705	4.9682	1.3643	2.2935		1.4522	5.4055	5.8151	2.1988	3.3491	1.0843	2.2554
C8	2.2728	3.5806	4.9682	4.7705	2.2935	1.3643	1.4522		5.8151	5.4055	3.3491	2.1988	2.2554	1.0843
H9	3.5551	2.4200	1.0801	2.3158	4.0683	4.8947	5.4055	5.8151		3.1645	3.7539	5.2914	6.2308	6.8809
H10	3.5551	2.4200	2.3158	1.0801	4.8947	4.0683	5.8151	5.4055	3.1645		5.2914	3.7539	6.8809	6.2308
H11	2.2579	2.8867	3.4912	4.2445	1.0831	3.3852	2.1988	3.3491	3.7539	5.2914		4.3946	2.6627	4.3505
H12	2.2579	2.8867	4.2445	3.4912	3.3852	1.0831	3.3491	2.1988	5.2914	3.7539	4.3946		4.3505	2.6627
H13	3.3275	4.5970	5.7003	6.0054	2.1861	3.3292	1.0843	2.2554	6.2308	6.8809	2.6627	4.3505		2.6935
H14	3.3275	4.5970	6.0054	5.7003	3.3292	2.1861	2.2554	1.0843	6.8809	6.2308	4.3505	2.6627	2.6935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.318	C1	C2	C4	152.318
C1	C5	C7	107.426	C1	C5	H11	125.039
C1	C6	C8	107.426	C1	C6	H12	125.039
C2	C1	C5	126.430	C2	C1	C6	126.430
C2	C3	C4	62.318	C2	C3	H9	149.357
C2	C4	C3	62.318	C2	C4	H10	149.357
C3	C2	C4	55.363	C3	C4	H10	148.324
C4	C3	H9	148.324	C5	C1	C6	107.139
C5	C7	C8	109.005	C5	C7	H13	126.075
C6	C8	C7	109.005	C6	C8	H14	126.075
C7	C5	H11	127.535	C7	C8	H14	124.920
C8	C6	H12	127.535	C8	C7	H13	124.920

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: B3PW91/6-31G**

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	-0.071
2	C	0.092
3	C	-0.097
4	C	-0.097
5	C	-0.125
6	C	-0.125
7	C	-0.151
8	C	-0.151
9	H	0.169
10	H	0.169
11	H	0.094
12	H	0.094
13	H	0.099
14	H	0.099

<r²>	269.129
(<r²>)^1/2	16.405

All results from a given calculation for C8H6 (Calicene)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for C₈H₆ (Calicene)