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	hartrees
Energy at 0K	-307.496383
Energy at 298.15K
HF Energy	-306.381273
Nuclear repulsion energy	299.890429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3346	3197	14.49
2	A₁	3268	3122	14.23
3	A₁	3244	3099	4.63
4	A₁	1828	1747	679.38
5	A₁	1598	1527	93.93
6	A₁	1524	1456	116.71
7	A₁	1428	1364	103.72
8	A₁	1226	1171	26.09
9	A₁	1098	1049	9.76
10	A₁	1022	976	16.78
11	A₁	964	921	6.15
12	A₁	890	851	65.05
13	A₁	490	468	1.40
14	A₂	844	806	0.00
15	A₂	717	685	0.00
16	A₂	596	569	0.00
17	A₂	245	234	0.00
18	A₂	208	199	0.00
19	B₁	792	757	1.07
20	B₁	651	621	148.33
21	B₁	594	568	13.40
22	B₁	390	373	1.42
23	B₁	168	160	9.14
24	B₁	475i	454i	0.95
25	B₂	3307	3159	4.91
26	B₂	3259	3114	25.18
27	B₂	3236	3091	0.63
28	B₂	1609	1537	1.04
29	B₂	1367	1306	0.27
30	B₂	1248	1192	2.06
31	B₂	1140	1089	13.76
32	B₂	1117	1067	5.61
33	B₂	966	923	6.25
34	B₂	840	803	1.66
35	B₂	500	477	1.20
36	B₂	148	141	1.53

Atom	y (Å)	z (Å)
C1	0.000	-0.041
C2	0.000	1.303
C3	0.662	2.570
C4	-0.662	2.570
C5	1.172	-0.913
C6	-1.172	-0.913
C7	0.732	-2.200
C8	-0.732	-2.200
H9	1.579	3.131
H10	-1.579	3.131
H11	2.197	-0.571
H12	-2.197	-0.571
H13	1.349	-3.087
H14	-1.349	-3.087

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3445	2.6934	2.6934	1.4609	1.4609	2.2789	2.2789	3.5438	3.5438	2.2603	2.2603	3.3309	3.3309
C2	1.3445		1.4288	1.4288	2.5072	2.5072	3.5783	3.5783	2.4155	2.4155	2.8879	2.8879	4.5926	4.5926
C3	2.6934	1.4288		1.3233	3.5199	3.9360	4.7697	4.9685	1.0753	2.3096	3.4958	4.2469	5.6981	6.0032
C4	2.6934	1.4288	1.3233		3.9360	3.5199	4.9685	4.7697	2.3096	1.0753	4.2469	3.4958	6.0032	5.6981
C5	1.4609	2.5072	3.5199	3.9360		2.3446	1.3599	2.2978	4.0649	4.8914	1.0807	3.3870	2.1810	3.3288
C6	1.4609	2.5072	3.9360	3.5199	2.3446		2.2978	1.3599	4.8914	4.0649	3.3870	1.0807	3.3288	2.1810
C7	2.2789	3.5783	4.7697	4.9685	1.3599	2.2978		1.4631	5.3979	5.8100	2.1912	3.3514	1.0809	2.2616
C8	2.2789	3.5783	4.9685	4.7697	2.2978	1.3599	1.4631		5.8100	5.3979	3.3514	2.1912	2.2616	1.0809
H9	3.5438	2.4155	1.0753	2.3096	4.0649	4.8914	5.3979	5.8100		3.1571	3.7536	5.2881	6.2227	6.8730
H10	3.5438	2.4155	2.3096	1.0753	4.8914	4.0649	5.8100	5.3979	3.1571		5.2881	3.7536	6.8730	6.2227
H11	2.2603	2.8879	3.4958	4.2469	1.0807	3.3870	2.1912	3.3514	3.7536	5.2881		4.3947	2.6555	4.3480
H12	2.2603	2.8879	4.2469	3.4958	3.3870	1.0807	3.3514	2.1912	5.2881	3.7536	4.3947		4.3480	2.6555
H13	3.3309	4.5926	5.6981	6.0032	2.1810	3.3288	1.0809	2.2616	6.2227	6.8730	2.6555	4.3480		2.6973
H14	3.3309	4.5926	6.0032	5.6981	3.3288	2.1810	2.2616	1.0809	6.8730	6.2227	4.3480	2.6555	2.6973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.414	C1	C2	C4	152.414
C1	C5	C7	107.726	C1	C5	H11	124.899
C1	C6	C8	107.726	C1	C6	H12	124.899
C2	C1	C5	126.636	C2	C1	C6	126.636
C2	C3	C4	62.414	C2	C3	H9	149.086
C2	C4	C3	62.414	C2	C4	H10	149.086
C3	C2	C4	55.172	C3	C4	H10	148.500
C4	C3	H9	148.500	C5	C1	C6	106.728
C5	C7	C8	108.910	C5	C7	H13	126.277
C6	C8	C7	108.910	C6	C8	H14	126.277
C7	C5	H11	127.375	C7	C8	H14	124.813
C8	C6	H12	127.375	C8	C7	H13	124.813

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: QCISD/TZVP

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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All results from a given calculation for C8H6 (Calicene)

using model chemistry: QCISD/TZVP

States and conformations

All results from a given calculation for C₈H₆ (Calicene)