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	hartrees
Energy at 0K	-308.180336
Energy at 298.15K	-308.185174
HF Energy	-307.734379
Nuclear repulsion energy	300.918735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3314	3168	13.11
2	A₁	3253	3109	11.93
3	A₁	3230	3087	6.31
4	A₁	1816	1736	582.43
5	A₁	1571	1502	92.89
6	A₁	1491	1425	54.59
7	A₁	1412	1350	110.19
8	A₁	1222	1168	32.02
9	A₁	1084	1036	12.24
10	A₁	1030	984	10.40
11	A₁	956	913	9.94
12	A₁	891	852	41.97
13	A₁	489	468	0.12
14	A₂	928	887	0.00
15	A₂	909	869	0.00
16	A₂	706	675	0.00
17	A₂	595	569	0.00
18	A₂	213	204	0.00
19	B₁	893	853	0.09
20	B₁	766	733	68.67
21	B₁	729	697	65.99
22	B₁	635	607	7.89
23	B₁	445	425	9.01
24	B₁	139	133	6.53
25	B₂	3273	3128	5.62
26	B₂	3244	3101	23.01
27	B₂	3220	3078	1.18
28	B₂	1573	1503	0.73
29	B₂	1351	1292	0.24
30	B₂	1237	1182	1.99
31	B₂	1122	1072	14.64
32	B₂	1101	1053	8.05
33	B₂	953	911	7.40
34	B₂	838	801	1.48
35	B₂	498	476	0.86
36	B₂	148	141	1.74

Atom	y (Å)	z (Å)
C1	0.000	-0.045
C2	0.000	1.301
C3	0.661	2.560
C4	-0.661	2.560
C5	1.166	-0.906
C6	-1.166	-0.906
C7	0.725	-2.195
C8	-0.725	-2.195
H9	1.574	3.124
H10	-1.574	3.124
H11	2.188	-0.566
H12	-2.188	-0.566
H13	1.343	-3.077
H14	-1.343	-3.077

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3468	2.6881	2.6881	1.4497	1.4497	2.2685	2.2685	3.5389	3.5389	2.2487	2.2487	3.3157	3.3157
C2	1.3468		1.4219	1.4219	2.4968	2.4968	3.5707	3.5707	2.4085	2.4085	2.8760	2.8760	4.5797	4.5797
C3	2.6881	1.4219		1.3228	3.5029	3.9187	4.7555	4.9529	1.0731	2.3057	3.4783	4.2292	5.6781	5.9827
C4	2.6881	1.4219	1.3228		3.9187	3.5029	4.9529	4.7555	2.3057	1.0731	4.2292	3.4783	5.9827	5.6781
C5	1.4497	2.4968	3.5029	3.9187		2.3328	1.3624	2.2884	4.0509	4.8739	1.0767	3.3714	2.1779	3.3179
C6	1.4497	2.4968	3.9187	3.5029	2.3328		2.2884	1.3624	4.8739	4.0509	3.3714	1.0767	3.3179	2.1779
C7	2.2685	3.5707	4.7555	4.9529	1.3624	2.2884		1.4492	5.3865	5.7946	2.1901	3.3373	1.0771	2.2477
C8	2.2685	3.5707	4.9529	4.7555	2.2884	1.3624	1.4492		5.7946	5.3865	3.3373	2.1901	2.2477	1.0771
H9	3.5389	2.4085	1.0731	2.3057	4.0509	4.8739	5.3865	5.7946		3.1486	3.7401	5.2693	6.2054	6.8530
H10	3.5389	2.4085	2.3057	1.0731	4.8739	4.0509	5.7946	5.3865	3.1486		5.2693	3.7401	6.8530	6.2054
H11	2.2487	2.8760	3.4783	4.2292	1.0767	3.3714	2.1901	3.3373	3.7401	5.2693		4.3755	2.6499	4.3328
H12	2.2487	2.8760	4.2292	3.4783	3.3714	1.0767	3.3373	2.1901	5.2693	3.7401	4.3755		4.3328	2.6499
H13	3.3157	4.5797	5.6781	5.9827	2.1779	3.3179	1.0771	2.2477	6.2054	6.8530	2.6499	4.3328		2.6856
H14	3.3157	4.5797	5.9827	5.6781	3.3179	2.1779	2.2477	1.0771	6.8530	6.2054	4.3328	2.6499	2.6856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.280	C1	C2	C4	152.280
C1	C5	C7	107.506	C1	C5	H11	125.117
C1	C6	C8	107.506	C1	C6	H12	125.117
C2	C1	C5	126.429	C2	C1	C6	126.429
C2	C3	C4	62.280	C2	C3	H9	149.429
C2	C4	C3	62.280	C2	C4	H10	149.429
C3	C2	C4	55.440	C3	C4	H10	148.291
C4	C3	H9	148.291	C5	C1	C6	107.142
C5	C7	C8	108.923	C5	C7	H13	126.048
C6	C8	C7	108.923	C6	C8	H14	126.048
C7	C5	H11	127.377	C7	C8	H14	125.029
C8	C6	H12	127.377	C8	C7	H13	125.029

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C8H6 (Calicene)

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)