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	hartrees
Energy at 0K	-308.345488
Energy at 298.15K	-308.350359
HF Energy	-308.345488
Nuclear repulsion energy	301.439892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3314	3179	13.77
2	A₁	3252	3120	9.83
3	A₁	3229	3098	7.32
4	A₁	1836	1761	575.93
5	A₁	1599	1533	126.02
6	A₁	1507	1445	93.57
7	A₁	1419	1361	114.29
8	A₁	1236	1186	24.10
9	A₁	1080	1036	13.60
10	A₁	1035	993	10.14
11	A₁	953	915	16.33
12	A₁	893	857	37.81
13	A₁	494	474	0.02
14	A₂	941	902	0.00
15	A₂	925	888	0.00
16	A₂	711	682	0.00
17	A₂	600	575	0.00
18	A₂	213	204	0.00
19	B₁	904	867	0.06
20	B₁	767	736	62.87
21	B₁	741	711	72.46
22	B₁	637	611	9.83
23	B₁	449	430	9.12
24	B₁	137	132	6.58
25	B₂	3273	3139	6.02
26	B₂	3245	3113	20.75
27	B₂	3219	3087	2.11
28	B₂	1596	1531	0.70
29	B₂	1357	1301	0.51
30	B₂	1238	1187	2.60
31	B₂	1135	1089	13.34
32	B₂	1101	1056	9.89
33	B₂	964	925	8.65
34	B₂	838	804	1.54
35	B₂	499	479	0.73
36	B₂	148	142	1.90

Atom	y (Å)	z (Å)
C1	0.000	-0.045
C2	0.000	1.301
C3	0.659	2.555
C4	-0.659	2.555
C5	1.164	-0.906
C6	-1.164	-0.906
C7	0.723	-2.190
C8	-0.723	-2.190
H9	1.575	3.120
H10	-1.575	3.120
H11	2.188	-0.565
H12	-2.188	-0.565
H13	1.342	-3.074
H14	-1.342	-3.074

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3459	2.6825	2.6825	1.4477	1.4477	2.2634	2.2634	3.5350	3.5350	2.2490	2.2490	3.3132	3.3132
C2	1.3459		1.4170	1.4170	2.4946	2.4946	3.5647	3.5647	2.4059	2.4059	2.8756	2.8756	4.5763	4.5763
C3	2.6825	1.4170		1.3184	3.4972	3.9116	4.7454	4.9422	1.0755	2.3040	3.4747	4.2241	5.6706	5.9746
C4	2.6825	1.4170	1.3184		3.9116	3.4972	4.9422	4.7454	2.3040	1.0755	4.2241	3.4747	5.9746	5.6706
C5	1.4477	2.4946	3.4972	3.9116		2.3286	1.3581	2.2829	4.0461	4.8687	1.0788	3.3695	2.1760	3.3147
C6	1.4477	2.4946	3.9116	3.4972	2.3286		2.2829	1.3581	4.8687	4.0461	3.3695	1.0788	3.3147	2.1760
C7	2.2634	3.5647	4.7454	4.9422	1.3581	2.2829		1.4461	5.3775	5.7855	2.1876	3.3338	1.0796	2.2469
C8	2.2634	3.5647	4.9422	4.7454	2.2829	1.3581	1.4461		5.7855	5.3775	3.3338	2.1876	2.2469	1.0796
H9	3.5350	2.4059	1.0755	2.3040	4.0461	4.8687	5.3775	5.7855		3.1491	3.7357	5.2665	6.1983	6.8465
H10	3.5350	2.4059	2.3040	1.0755	4.8687	4.0461	5.7855	5.3775	3.1491		5.2665	3.7357	6.8465	6.1983
H11	2.2490	2.8756	3.4747	4.2241	1.0788	3.3695	2.1876	3.3338	3.7357	5.2665		4.3761	2.6477	4.3312
H12	2.2490	2.8756	4.2241	3.4747	3.3695	1.0788	3.3338	2.1876	5.2665	3.7357	4.3761		4.3312	2.6477
H13	3.3132	4.5763	5.6706	5.9746	2.1760	3.3147	1.0796	2.2469	6.1983	6.8465	2.6477	4.3312		2.6849
H14	3.3132	4.5763	5.9746	5.6706	3.3147	2.1760	2.2469	1.0796	6.8465	6.1983	4.3312	2.6477	2.6849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.276	C1	C2	C4	152.276
C1	C5	C7	107.504	C1	C5	H11	125.151
C1	C6	C8	107.504	C1	C6	H12	125.151
C2	C1	C5	126.463	C2	C1	C6	126.463
C2	C3	C4	62.276	C2	C3	H9	149.396
C2	C4	C3	62.276	C2	C4	H10	149.396
C3	C2	C4	55.448	C3	C4	H10	148.328
C4	C3	H9	148.328	C5	C1	C6	107.075
C5	C7	C8	108.958	C5	C7	H13	126.035
C6	C8	C7	108.958	C6	C8	H14	126.035
C7	C5	H11	127.344	C7	C8	H14	125.007
C8	C6	H12	127.344	C8	C7	H13	125.007

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: mPW1PW91/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	0.081
2	C	0.172
3	C	-0.101
4	C	-0.101
5	C	-0.189
6	C	-0.189
7	C	-0.132
8	C	-0.132
9	H	0.124
10	H	0.124
11	H	0.082
12	H	0.082
13	H	0.090
14	H	0.090

<r²>	267.096
(<r²>)^1/2	16.343

All results from a given calculation for C8H6 (Calicene)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)