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	hartrees
Energy at 0K	-307.381224
Energy at 298.15K	-307.385735
HF Energy	-306.300678
Nuclear repulsion energy	300.087956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3381	3159	10.55
2	A₁	3315	3098	15.02
3	A₁	3292	3076	4.97
4	A₁	1872	1749	557.17
5	A₁	1594	1489	67.17
6	A₁	1533	1432	39.84
7	A₁	1452	1357	92.32
8	A₁	1245	1163	29.83
9	A₁	1110	1037	11.77
10	A₁	1059	989	11.45
11	A₁	979	915	6.82
12	A₁	900	841	41.12
13	A₁	493	461	0.34
14	A₂	882	824	0.00
15	A₂	825	771	0.00
16	A₂	663	619	0.00
17	A₂	545	510	0.00
18	A₂	212	198	0.00
19	B₁	845	790	1.19
20	B₁	718	671	108.85
21	B₁	656	613	16.23
22	B₁	554	518	1.31
23	B₁	381	356	8.45
24	B₁	110	102	4.18
25	B₂	3343	3123	6.25
26	B₂	3307	3090	23.57
27	B₂	3284	3068	1.16
28	B₂	1604	1499	0.75
29	B₂	1389	1298	0.00
30	B₂	1266	1183	0.56
31	B₂	1147	1071	11.28
32	B₂	1122	1048	7.70
33	B₂	965	902	6.69
34	B₂	839	784	1.52
35	B₂	501	468	1.31
36	B₂	146	136	1.46

Atom	y (Å)	z (Å)
C1	0.000	-0.049
C2	0.000	1.302
C3	0.667	2.566
C4	-0.667	2.566
C5	1.170	-0.907
C6	-1.170	-0.907
C7	0.725	-2.201
C8	-0.725	-2.201
H9	1.581	3.132
H10	-1.581	3.132
H11	2.192	-0.561
H12	-2.192	-0.561
H13	1.344	-3.085
H14	-1.344	-3.085

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3501	2.6986	2.6986	1.4506	1.4506	2.2706	2.2706	3.5518	3.5518	2.2513	2.2513	3.3203	3.3203
C2	1.3501		1.4297	1.4297	2.4987	2.4987	3.5762	3.5762	2.4187	2.4187	2.8767	2.8767	4.5876	4.5876
C3	2.6986	1.4297		1.3334	3.5090	3.9285	4.7672	4.9657	1.0752	2.3179	3.4797	4.2373	5.6915	5.9981
C4	2.6986	1.4297	1.3334		3.9285	3.5090	4.9657	4.7672	2.3179	1.0752	4.2373	3.4797	5.9981	5.6915
C5	1.4506	2.4987	3.5090	3.9285		2.3395	1.3685	2.2941	4.0592	4.8863	1.0792	3.3796	2.1852	3.3262
C6	1.4506	2.4987	3.9285	3.5090	2.3395		2.2941	1.3685	4.8863	4.0592	3.3796	1.0792	3.3262	2.1852
C7	2.2706	3.5762	4.7672	4.9657	1.3685	2.2941		1.4490	5.4007	5.8095	2.2003	3.3458	1.0796	2.2496
C8	2.2706	3.5762	4.9657	4.7672	2.2941	1.3685	1.4490		5.8095	5.4007	3.3458	2.2003	2.2496	1.0796
H9	3.5518	2.4187	1.0752	2.3179	4.0592	4.8863	5.4007	5.8095		3.1623	3.7432	5.2798	6.2211	6.8704
H10	3.5518	2.4187	2.3179	1.0752	4.8863	4.0592	5.8095	5.4007	3.1623		5.2798	3.7432	6.8704	6.2211
H11	2.2513	2.8767	3.4797	4.2373	1.0792	3.3796	2.2003	3.3458	3.7432	5.2798		4.3843	2.6622	4.3443
H12	2.2513	2.8767	4.2373	3.4797	3.3796	1.0792	3.3458	2.2003	5.2798	3.7432	4.3843		4.3443	2.6622
H13	3.3203	4.5876	5.6915	5.9981	2.1852	3.3262	1.0796	2.2496	6.2211	6.8704	2.6622	4.3443		2.6881
H14	3.3203	4.5876	5.9981	5.6915	3.3262	2.1852	2.2496	1.0796	6.8704	6.2211	4.3443	2.6622	2.6881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.205	C1	C2	C4	152.205
C1	C5	C7	107.270	C1	C5	H11	125.083
C1	C6	C8	107.270	C1	C6	H12	125.083
C2	C1	C5	126.257	C2	C1	C6	126.257
C2	C3	C4	62.205	C2	C3	H9	149.529
C2	C4	C3	62.205	C2	C4	H10	149.529
C3	C2	C4	55.591	C3	C4	H10	148.266
C4	C3	H9	148.266	C5	C1	C6	107.487
C5	C7	C8	108.987	C5	C7	H13	125.997
C6	C8	C7	108.987	C6	C8	H14	125.997
C7	C5	H11	127.647	C7	C8	H14	125.017
C8	C6	H12	127.647	C8	C7	H13	125.017

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: MP2=FULL/6-31G**

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/6-31G**

States and conformations

All results from a given calculation for C₈H₆ (Calicene)