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	hartrees
Energy at 0K	-307.967023
Energy at 298.15K	-307.971808
HF Energy	-307.967023
Nuclear repulsion energy	300.112857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3332	3184	14.76
2	A₁	3270	3123	9.47
3	A₁	3247	3102	6.43
4	A₁	1846	1763	589.04
5	A₁	1606	1534	131.20
6	A₁	1514	1446	104.37
7	A₁	1426	1362	108.06
8	A₁	1239	1183	25.41
9	A₁	1083	1035	14.67
10	A₁	1041	995	7.26
11	A₁	955	912	18.79
12	A₁	891	851	36.86
13	A₁	494	472	0.01
14	A₂	921	880	0.00
15	A₂	919	878	0.00
16	A₂	711	679	0.00
17	A₂	593	567	0.00
18	A₂	210	201	0.00
19	B₁	898	858	0.06
20	B₁	757	723	103.54
21	B₁	726	694	65.59
22	B₁	626	598	11.86
23	B₁	439	419	9.89
24	B₁	135	129	7.54
25	B₂	3293	3146	7.56
26	B₂	3262	3117	19.39
27	B₂	3237	3092	1.93
28	B₂	1599	1528	2.09
29	B₂	1364	1303	0.99
30	B₂	1240	1185	3.00
31	B₂	1136	1085	12.32
32	B₂	1101	1052	11.98
33	B₂	964	921	8.91
34	B₂	832	795	1.91
35	B₂	497	475	0.72
36	B₂	147	140	1.90

Atom	y (Å)	z (Å)
C1	0.000	-0.047
C2	0.000	1.307
C3	0.663	2.566
C4	-0.663	2.566
C5	1.169	-0.908
C6	-1.169	-0.908
C7	0.725	-2.200
C8	-0.725	-2.200
H9	1.583	3.132
H10	-1.583	3.132
H11	2.197	-0.566
H12	-2.197	-0.566
H13	1.347	-3.088
H14	-1.347	-3.088

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3538	2.6957	2.6957	1.4521	1.4521	2.2722	2.2722	3.5511	3.5511	2.2573	2.2573	3.3263	3.3263
C2	1.3538		1.4230	1.4230	2.5047	2.5047	3.5814	3.5814	2.4159	2.4159	2.8867	2.8867	4.5970	4.5970
C3	2.6957	1.4230		1.3266	3.5108	3.9277	4.7666	4.9643	1.0801	2.3168	3.4870	4.2412	5.6954	6.0009
C4	2.6957	1.4230	1.3266		3.9277	3.5108	4.9643	4.7666	2.3168	1.0801	4.2412	3.4870	6.0009	5.6954
C5	1.4521	2.5047	3.5108	3.9277		2.3380	1.3663	2.2927	4.0611	4.8884	1.0834	3.3832	2.1873	3.3290
C6	1.4521	2.5047	3.9277	3.5108	2.3380		2.2927	1.3663	4.8884	4.0611	3.3832	1.0834	3.3290	2.1873
C7	2.2722	3.5814	4.7666	4.9643	1.3663	2.2927		1.4498	5.4007	5.8102	2.1996	3.3479	1.0841	2.2541
C8	2.2722	3.5814	4.9643	4.7666	2.2927	1.3663	1.4498		5.8102	5.4007	3.3479	2.1996	2.2541	1.0841
H9	3.5511	2.4159	1.0801	2.3168	4.0611	4.8884	5.4007	5.8102		3.1668	3.7480	5.2878	6.2245	6.8757
H10	3.5511	2.4159	2.3168	1.0801	4.8884	4.0611	5.8102	5.4007	3.1668		5.2878	3.7480	6.8757	6.2245
H11	2.2573	2.8867	3.4870	4.2412	1.0834	3.3832	2.1996	3.3479	3.7480	5.2878		4.3937	2.6619	4.3499
H12	2.2573	2.8867	4.2412	3.4870	3.3832	1.0834	3.3479	2.1996	5.2878	3.7480	4.3937		4.3499	2.6619
H13	3.3263	4.5970	5.6954	6.0009	2.1873	3.3290	1.0841	2.2541	6.2245	6.8757	2.6619	4.3499		2.6938
H14	3.3263	4.5970	6.0009	5.6954	3.3290	2.1873	2.2541	1.0841	6.8757	6.2245	4.3499	2.6619	2.6938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.217	C1	C2	C4	152.217
C1	C5	C7	107.414	C1	C5	H11	125.189
C1	C6	C8	107.414	C1	C6	H12	125.189
C2	C1	C5	126.383	C2	C1	C6	126.383
C2	C3	C4	62.217	C2	C3	H9	149.370
C2	C4	C3	62.217	C2	C4	H10	149.370
C3	C2	C4	55.566	C3	C4	H10	148.412
C4	C3	H9	148.412	C5	C1	C6	107.234
C5	C7	C8	108.969	C5	C7	H13	126.022
C6	C8	C7	108.969	C6	C8	H14	126.022
C7	C5	H11	127.397	C7	C8	H14	125.009
C8	C6	H12	127.397	C8	C7	H13	125.009

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: PBE1PBE/6-31+G**

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	0.434
2	C	-0.050
3	C	-0.000
4	C	-0.000
5	C	-0.498
6	C	-0.498
7	C	-0.179
8	C	-0.179
9	H	0.194
10	H	0.194
11	H	0.144
12	H	0.144
13	H	0.146
14	H	0.146

<r²>	269.559
(<r²>)^1/2	16.418

All results from a given calculation for C8H6 (Calicene)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

All results from a given calculation for C₈H₆ (Calicene)