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	hartrees
Energy at 0K	-305.259766
Energy at 298.15K	-305.264201
HF Energy	-304.548229
Nuclear repulsion energy	296.391013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3340	3167	4.18
2	A₁	3261	3092	16.56
3	A₁	3232	3064	1.40
4	A₁	1800	1707	447.55
5	A₁	1508	1430	21.78
6	A₁	1470	1394	21.38
7	A₁	1397	1324	71.20
8	A₁	1191	1129	40.80
9	A₁	1118	1060	1.82
10	A₁	997	946	12.51
11	A₁	950	901	1.30
12	A₁	889	843	58.12
13	A₁	475	450	3.07
14	A₂	841	797	0.00
15	A₂	828	785	0.00
16	A₂	660	626	0.00
17	A₂	576	546	0.00
18	A₂	214	203	0.00
19	B₁	850	806	1.44
20	B₁	695	659	142.09
21	B₁	614	582	30.19
22	B₁	573	543	20.23
23	B₁	356	338	4.73
24	B₁	122	116	5.68
25	B₂	3301	3130	5.10
26	B₂	3248	3079	20.12
27	B₂	3226	3058	0.01
28	B₂	1544	1464	0.14
29	B₂	1350	1280	0.46
30	B₂	1201	1139	0.06
31	B₂	1131	1073	22.70
32	B₂	1124	1066	0.61
33	B₂	895	848	3.69
34	B₂	863	818	0.71
35	B₂	488	463	1.67
36	B₂	153	145	1.40

Atom	y (Å)	z (Å)
C1	0.000	-0.039
C2	0.000	1.304
C3	0.674	2.605
C4	-0.674	2.605
C5	1.187	-0.924
C6	-1.187	-0.924
C7	0.741	-2.225
C8	-0.741	-2.225
H9	1.589	3.169
H10	-1.589	3.169
H11	2.214	-0.578
H12	-2.214	-0.578
H13	1.358	-3.116
H14	-1.358	-3.116

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3426	2.7284	2.7284	1.4804	1.4804	2.3083	2.3083	3.5799	3.5799	2.2784	2.2784	3.3630	3.3630
C2	1.3426		1.4653	1.4653	2.5241	2.5241	3.6057	3.6057	2.4502	2.4502	2.9054	2.9054	4.6233	4.6233
C3	2.7284	1.4653		1.3474	3.5661	3.9893	4.8305	5.0330	1.0748	2.3315	3.5360	4.2975	5.7614	6.0706
C4	2.7284	1.4653	1.3474		3.9893	3.5661	5.0330	4.8305	2.3315	1.0748	4.2975	3.5360	6.0706	5.7614
C5	1.4804	2.5241	3.5661	3.9893		2.3735	1.3752	2.3258	4.1129	4.9453	1.0836	3.4179	2.1984	3.3583
C6	1.4804	2.5241	3.9893	3.5661	2.3735		2.3258	1.3752	4.9453	4.1129	3.4179	1.0836	3.3583	2.1984
C7	2.3083	3.6057	4.8305	5.0330	1.3752	2.3258		1.4824	5.4604	5.8758	2.2092	3.3828	1.0833	2.2801
C8	2.3083	3.6057	5.0330	4.8305	2.3258	1.3752	1.4824		5.8758	5.4604	3.3828	2.2092	2.2801	1.0833
H9	3.5799	2.4502	1.0748	2.3315	4.1129	4.9453	5.4604	5.8758		3.1770	3.7990	5.3384	6.2891	6.9412
H10	3.5799	2.4502	2.3315	1.0748	4.9453	4.1129	5.8758	5.4604	3.1770		5.3384	3.7990	6.9412	6.2891
H11	2.2784	2.9054	3.5360	4.2975	1.0836	3.4179	2.2092	3.3828	3.7990	5.3384		4.4273	2.6781	4.3811
H12	2.2784	2.9054	4.2975	3.5360	3.4179	1.0836	3.3828	2.2092	5.3384	3.7990	4.4273		4.3811	2.6781
H13	3.3630	4.6233	5.7614	6.0706	2.1984	3.3583	1.0833	2.2801	6.2891	6.9412	2.6781	4.3811		2.7155
H14	3.3630	4.6233	6.0706	5.7614	3.3583	2.1984	2.2801	1.0833	6.9412	6.2891	4.3811	2.6781	2.7155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.627	C1	C2	C4	152.627
C1	C5	C7	107.811	C1	C5	H11	124.667
C1	C6	C8	107.811	C1	C6	H12	124.667
C2	C1	C5	126.716	C2	C1	C6	126.716
C2	C3	C4	62.627	C2	C3	H9	149.038
C2	C4	C3	62.627	C2	C4	H10	149.038
C3	C2	C4	54.746	C3	C4	H10	148.335
C4	C3	H9	148.335	C5	C1	C6	106.568
C5	C7	C8	108.904	C5	C7	H13	126.403
C6	C8	C7	108.904	C6	C8	H14	126.403
C7	C5	H11	127.522	C7	C8	H14	124.693
C8	C6	H12	127.522	C8	C7	H13	124.693

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: MP2=FULL/3-21G*

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: MP2=FULL/3-21G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)