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	hartrees
Energy at 0K	-308.348557
Energy at 298.15K	-308.353432
HF Energy	-308.348557
Nuclear repulsion energy	301.446064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3311	3173	14.72
2	A₁	3251	3115	8.43
3	A₁	3229	3093	6.42
4	A₁	1832	1755	589.22
5	A₁	1595	1529	129.41
6	A₁	1502	1439	96.31
7	A₁	1416	1357	117.13
8	A₁	1236	1184	25.22
9	A₁	1077	1032	14.69
10	A₁	1035	991	9.87
11	A₁	953	913	15.63
12	A₁	893	855	39.63
13	A₁	494	473	0.01
14	A₂	941	902	0.00
15	A₂	930	891	0.00
16	A₂	716	686	0.00
17	A₂	594	569	0.00
18	A₂	209	201	0.00
19	B₁	910	872	0.05
20	B₁	770	737	63.18
21	B₁	744	713	79.75
22	B₁	637	611	12.87
23	B₁	453	434	9.39
24	B₁	138	132	6.88
25	B₂	3271	3134	6.51
26	B₂	3244	3108	17.72
27	B₂	3218	3083	1.88
28	B₂	1590	1523	1.90
29	B₂	1355	1298	0.70
30	B₂	1237	1185	2.84
31	B₂	1137	1089	12.81
32	B₂	1098	1052	10.32
33	B₂	967	926	8.83
34	B₂	838	803	1.61
35	B₂	499	478	0.57
36	B₂	148	142	1.82

Atom	y (Å)	z (Å)
C1	0.000	-0.045
C2	0.000	1.301
C3	0.659	2.554
C4	-0.659	2.554
C5	1.164	-0.905
C6	-1.164	-0.905
C7	0.723	-2.190
C8	-0.723	-2.190
H9	1.575	3.119
H10	-1.575	3.119
H11	2.188	-0.565
H12	-2.188	-0.565
H13	1.343	-3.074
H14	-1.343	-3.074

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3466	2.6821	2.6821	1.4472	1.4472	2.2637	2.2637	3.5346	3.5346	2.2489	2.2489	3.3133	3.3133
C2	1.3466		1.4160	1.4160	2.4947	2.4947	3.5658	3.5658	2.4051	2.4051	2.8761	2.8761	4.5771	4.5771
C3	2.6821	1.4160		1.3186	3.4963	3.9107	4.7454	4.9421	1.0756	2.3043	3.4743	4.2238	5.6703	5.9743
C4	2.6821	1.4160	1.3186		3.9107	3.4963	4.9421	4.7454	2.3043	1.0756	4.2238	3.4743	5.9743	5.6703
C5	1.4472	2.4947	3.4963	3.9107		2.3281	1.3589	2.2831	4.0452	4.8679	1.0788	3.3692	2.1766	3.3150
C6	1.4472	2.4947	3.9107	3.4963	2.3281		2.2831	1.3589	4.8679	4.0452	3.3692	1.0788	3.3150	2.1766
C7	2.2637	3.5658	4.7454	4.9421	1.3589	2.2831		1.4456	5.3775	5.7854	2.1881	3.3337	1.0796	2.2466
C8	2.2637	3.5658	4.9421	4.7454	2.2831	1.3589	1.4456		5.7854	5.3775	3.3337	2.1881	2.2466	1.0796
H9	3.5346	2.4051	1.0756	2.3043	4.0452	4.8679	5.3775	5.7854		3.1495	3.7352	5.2663	6.1980	6.8463
H10	3.5346	2.4051	2.3043	1.0756	4.8679	4.0452	5.7854	5.3775	3.1495		5.2663	3.7352	6.8463	6.1980
H11	2.2489	2.8761	3.4743	4.2238	1.0788	3.3692	2.1881	3.3337	3.7352	5.2663		4.3760	2.6477	4.3313
H12	2.2489	2.8761	4.2238	3.4743	3.3692	1.0788	3.3337	2.1881	5.2663	3.7352	4.3760		4.3313	2.6477
H13	3.3133	4.5771	5.6703	5.9743	2.1766	3.3150	1.0796	2.2466	6.1980	6.8463	2.6477	4.3313		2.6852
H14	3.3133	4.5771	5.9743	5.6703	3.3150	2.1766	2.2466	1.0796	6.8463	6.1980	4.3313	2.6477	2.6852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.252	C1	C2	C4	152.252
C1	C5	C7	107.504	C1	C5	H11	125.189
C1	C6	C8	107.504	C1	C6	H12	125.189
C2	C1	C5	126.452	C2	C1	C6	126.452
C2	C3	C4	62.252	C2	C3	H9	149.415
C2	C4	C3	62.252	C2	C4	H10	149.415
C3	C2	C4	55.496	C3	C4	H10	148.334
C4	C3	H9	148.334	C5	C1	C6	107.096
C5	C7	C8	108.948	C5	C7	H13	126.019
C6	C8	C7	108.948	C6	C8	H14	126.019
C7	C5	H11	127.306	C7	C8	H14	125.033
C8	C6	H12	127.306	C8	C7	H13	125.033

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	1.848
2	C	0.957
3	C	-0.784
4	C	-0.784
5	C	-1.176
6	C	-1.176
7	C	-0.494
8	C	-0.494
9	H	0.259
10	H	0.259
11	H	0.339
12	H	0.339
13	H	0.454
14	H	0.454

<r²>	267.320
(<r²>)^1/2	16.350

All results from a given calculation for C8H6 (Calicene)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)