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	hartrees
Energy at 0K	-307.954485
Energy at 298.15K	-307.958982
HF Energy	-307.954485
Nuclear repulsion energy	297.442100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3216	3197	9.32
2	A₁	3170	3151	8.10
3	A₁	3147	3128	9.27
4	A₁	1781	1770	484.20
5	A₁	1536	1527	82.41
6	A₁	1447	1439	62.05
7	A₁	1356	1347	72.26
8	A₁	1189	1182	23.53
9	A₁	1032	1026	10.46
10	A₁	1003	997	4.36
11	A₁	910	904	18.02
12	A₁	853	847	23.33
13	A₁	476	473	0.00
14	A₂	850	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	715	711	80.67
21	B₁	654	650	63.48
22	B₁	610	606	6.01
23	B₁	412	410	8.56
24	B₁	136	135	6.76
25	B₂	3175	3156	2.76
26	B₂	3164	3145	19.71
27	B₂	3136	3116	2.60
28	B₂	1518	1508	2.69
29	B₂	1294	1286	0.97
30	B₂	1175	1168	2.19
31	B₂	1063	1057	13.99
32	B₂	1047	1040	7.86
33	B₂	892	886	9.67
34	B₂	800	796	1.77
35	B₂	478	475	0.63
36	B₂	142	141	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	-3.117
H14	-1.359	-3.117

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3651	2.7223	2.7223	1.4614	1.4614	2.2896	2.2896	3.5916	3.5916	2.2765	2.2765	3.3554	3.3554
C2	1.3651		1.4393	1.4393	2.5221	2.5221	3.6099	3.6099	2.4459	2.4459	2.9089	2.9089	4.6366	4.6366
C3	2.7223	1.4393		1.3422	3.5398	3.9614	4.8091	5.0085	1.0929	2.3423	3.5150	4.2785	5.7475	6.0566
C4	2.7223	1.4393	1.3422		3.9614	3.5398	5.0085	4.8091	2.3423	1.0929	4.2785	3.5150	6.0566	5.7475
C5	1.4614	2.5221	3.5398	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	3.5398	2.3557		2.3110	1.3803	4.9362	4.1028	3.4121	1.0950	3.3599	2.2102
C7	2.2896	3.6099	4.8091	5.0085	1.3803	2.3110		1.4584	5.4562	5.8680	2.2228	3.3773	1.0964	2.2730
C8	2.2896	3.6099	5.0085	4.8091	2.3110	1.3803	1.4584		5.8680	5.4562	3.3773	2.2228	2.2730	1.0964
H9	3.5916	2.4459	1.0929	2.3423	4.1028	4.9362	5.4562	5.8680		3.1977	3.7855	5.3391	6.2884	6.9453
H10	3.5916	2.4459	2.3423	1.0929	4.9362	4.1028	5.8680	5.4562	3.1977		5.3391	3.7855	6.9453	6.2884
H11	2.2765	2.9089	3.5150	4.2785	1.0950	3.4121	2.2228	3.3773	3.7855	5.3391		4.4333	2.6895	4.3914
H12	2.2765	2.9089	4.2785	3.5150	3.4121	1.0950	3.3773	2.2228	5.3391	3.7855	4.4333		4.3914	2.6895
H13	3.3554	4.6366	5.7475	6.0566	2.2102	3.3599	1.0964	2.2730	6.2884	6.9453	2.6895	4.3914		2.7184
H14	3.3554	4.6366	6.0566	5.7475	3.3599	2.2102	2.2730	1.0964	6.9453	6.2884	4.3914	2.6895	2.7184

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.207	C1	C2	C4	152.207
C1	C5	C7	107.325	C1	C5	H11	125.264
C1	C6	C8	107.325	C1	C6	H12	125.264
C2	C1	C5	126.294	C2	C1	C6	126.294
C2	C3	C4	62.207	C2	C3	H9	149.704
C2	C4	C3	62.207	C2	C4	H10	149.704
C3	C2	C4	55.586	C3	C4	H10	148.089
C4	C3	H9	148.089	C5	C1	C6	107.412
C5	C7	C8	108.969	C5	C7	H13	125.960
C6	C8	C7	108.969	C6	C8	H14	125.960
C7	C5	H11	127.410	C7	C8	H14	125.071
C8	C6	H12	127.410	C8	C7	H13	125.071

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: PBEPBEultrafine/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	1.060
2	C	1.265
3	C	0.299
4	C	0.299
5	C	0.490
6	C	0.490
7	C	0.144
8	C	0.144
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>	274.182
(<r²>)^1/2	16.558

All results from a given calculation for C8H6 (Calicene)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)