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	hartrees
Energy at 0K	-307.954470
Energy at 298.15K	-307.958964
HF Energy	-307.954470
Nuclear repulsion energy	297.441599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3218	3198	9.28
2	A₁	3172	3152	8.56
3	A₁	3149	3129	8.84
4	A₁	1782	1771	484.81
5	A₁	1536	1527	82.67
6	A₁	1447	1439	62.18
7	A₁	1356	1347	71.80
8	A₁	1189	1182	23.64
9	A₁	1032	1025	10.58
10	A₁	1002	996	4.12
11	A₁	910	904	18.20
12	A₁	852	847	23.29
13	A₁	476	473	0.00
14	A₂	851	845	0.00
15	A₂	842	836	0.00
16	A₂	658	654	0.00
17	A₂	570	567	0.00
18	A₂	200	199	0.00
19	B₁	833	828	0.00
20	B₁	716	711	80.84
21	B₁	654	650	63.06
22	B₁	610	606	6.14
23	B₁	412	409	8.67
24	B₁	136	135	6.75
25	B₂	3177	3158	2.76
26	B₂	3165	3146	19.98
27	B₂	3138	3119	2.37
28	B₂	1517	1508	2.69
29	B₂	1294	1286	0.94
30	B₂	1175	1168	2.25
31	B₂	1063	1057	14.00
32	B₂	1046	1040	7.81
33	B₂	892	886	9.67
34	B₂	800	795	1.77
35	B₂	478	475	0.65
36	B₂	141	140	1.70

Atom	y (Å)	z (Å)
C1	0.000	-0.050
C2	0.000	1.315
C3	0.671	2.589
C4	-0.671	2.589
C5	1.178	-0.915
C6	-1.178	-0.915
C7	0.729	-2.220
C8	-0.729	-2.220
H9	1.599	3.166
H10	-1.599	3.166
H11	2.217	-0.568
H12	-2.217	-0.568
H13	1.359	-3.118
H14	-1.359	-3.118

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3650	2.7223	2.7223	1.4614	1.4614	2.2897	2.2897	3.5916	3.5916	2.2764	2.2764	3.3554	3.3554
C2	1.3650		1.4393	1.4393	2.5221	2.5221	3.6099	3.6099	2.4460	2.4460	2.9088	2.9088	4.6365	4.6365
C3	2.7223	1.4393		1.3422	3.5399	3.9614	4.8091	5.0085	1.0929	2.3423	3.5149	4.2784	5.7475	6.0566
C4	2.7223	1.4393	1.3422		3.9614	3.5399	5.0085	4.8091	2.3423	1.0929	4.2784	3.5149	6.0566	5.7475
C5	1.4614	2.5221	3.5399	3.9614		2.3557	1.3803	2.3110	4.1028	4.9362	1.0950	3.4121	2.2102	3.3599
C6	1.4614	2.5221	3.9614	3.5399	2.3557		2.3110	1.3803	4.9362	4.1028	3.4121	1.0950	3.3599	2.2102
C7	2.2897	3.6099	4.8091	5.0085	1.3803	2.3110		1.4583	5.4563	5.8681	2.2229	3.3773	1.0964	2.2730
C8	2.2897	3.6099	5.0085	4.8091	2.3110	1.3803	1.4583		5.8681	5.4563	3.3773	2.2229	2.2730	1.0964
H9	3.5916	2.4460	1.0929	2.3423	4.1028	4.9362	5.4563	5.8681		3.1977	3.7854	5.3390	6.2885	6.9453
H10	3.5916	2.4460	2.3423	1.0929	4.9362	4.1028	5.8681	5.4563	3.1977		5.3390	3.7854	6.9453	6.2885
H11	2.2764	2.9088	3.5149	4.2784	1.0950	3.4121	2.2229	3.3773	3.7854	5.3390		4.4332	2.6896	4.3915
H12	2.2764	2.9088	4.2784	3.5149	3.4121	1.0950	3.3773	2.2229	5.3390	3.7854	4.4332		4.3915	2.6896
H13	3.3554	4.6365	5.7475	6.0566	2.2102	3.3599	1.0964	2.2730	6.2885	6.9453	2.6896	4.3915		2.7184
H14	3.3554	4.6365	6.0566	5.7475	3.3599	2.2102	2.2730	1.0964	6.9453	6.2885	4.3915	2.6896	2.7184

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.208	C1	C2	C4	152.208
C1	C5	C7	107.325	C1	C5	H11	125.254
C1	C6	C8	107.325	C1	C6	H12	125.254
C2	C1	C5	126.296	C2	C1	C6	126.296
C2	C3	C4	62.208	C2	C3	H9	149.705
C2	C4	C3	62.208	C2	C4	H10	149.705
C3	C2	C4	55.585	C3	C4	H10	148.088
C4	C3	H9	148.088	C5	C1	C6	107.409
C5	C7	C8	108.971	C5	C7	H13	125.957
C6	C8	C7	108.971	C6	C8	H14	125.957
C7	C5	H11	127.421	C7	C8	H14	125.073
C8	C6	H12	127.421	C8	C7	H13	125.073

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: PBEPBE/aug-cc-pVDZ

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	1.059
2	C	1.266
3	C	0.299
4	C	0.299
5	C	0.489
6	C	0.489
7	C	0.145
8	C	0.145
9	H	-0.674
10	H	-0.674
11	H	-0.851
12	H	-0.851
13	H	-0.570
14	H	-0.570

<r²>	274.184
(<r²>)^1/2	16.559

All results from a given calculation for C8H6 (Calicene)

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)