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	hartrees
Energy at 0K	-307.360070
Energy at 298.15K
HF Energy	-306.311139
Nuclear repulsion energy	299.376916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3372	3172	13.41
2	A₁	3304	3108	13.97
3	A₁	3281	3086	4.23
4	A₁	1849	1739	639.29
5	A₁	1575	1481	69.53
6	A₁	1510	1420	43.68
7	A₁	1437	1352	100.89
8	A₁	1234	1160	38.40
9	A₁	1100	1035	15.47
10	A₁	1052	990	8.12
11	A₁	971	913	9.31
12	A₁	894	841	42.75
13	A₁	491	462	0.25
14	A₂	855	804	0.00
15	A₂	802	755	0.00
16	A₂	645	607	0.00
17	A₂	524	493	0.00
18	A₂	198	187	0.00
19	B₁	825	776	2.24
20	B₁	690	649	180.32
21	B₁	628	591	9.30
22	B₁	469	441	7.60
23	B₁	169	159	11.26
24	B₁	405i	381i	0.01
25	B₂	3335	3137	8.07
26	B₂	3296	3100	22.55
27	B₂	3273	3079	0.58
28	B₂	1578	1484	3.43
29	B₂	1378	1296	0.12
30	B₂	1258	1183	1.45
31	B₂	1140	1072	9.49
32	B₂	1111	1045	11.22
33	B₂	963	906	8.73
34	B₂	836	787	1.62
35	B₂	496	467	1.07
36	B₂	146	137	1.59

Atom	y (Å)	z (Å)
C1	0.000	-0.049
C2	0.000	1.307
C3	0.669	2.571
C4	-0.669	2.571
C5	1.172	-0.907
C6	-1.172	-0.907
C7	0.725	-2.208
C8	-0.725	-2.208
H9	1.585	3.137
H10	-1.585	3.137
H11	2.197	-0.563
H12	-2.197	-0.563
H13	1.347	-3.092
H14	-1.347	-3.092

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3559	2.7041	2.7041	1.4526	1.4526	2.2775	2.2775	3.5579	3.5579	2.2564	2.2564	3.3283	3.3283
C2	1.3559		1.4302	1.4302	2.5052	2.5052	3.5889	3.5889	2.4207	2.4207	2.8854	2.8854	4.6010	4.6010
C3	2.7041	1.4302		1.3380	3.5145	3.9354	4.7794	4.9782	1.0766	2.3240	3.4873	4.2474	5.7040	6.0117
C4	2.7041	1.4302	1.3380		3.9354	3.5145	4.9782	4.7794	2.3240	1.0766	4.2474	3.4873	6.0117	5.7040
C5	1.4526	2.5052	3.5145	3.9354		2.3437	1.3753	2.3001	4.0646	4.8941	1.0811	3.3862	2.1922	3.3347
C6	1.4526	2.5052	3.9354	3.5145	2.3437		2.3001	1.3753	4.8941	4.0646	3.3862	1.0811	3.3347	2.1922
C7	2.2775	3.5889	4.7794	4.9782	1.3753	2.3001		1.4503	5.4130	5.8223	2.2067	3.3529	1.0813	2.2532
C8	2.2775	3.5889	4.9782	4.7794	2.3001	1.3753	1.4503		5.8223	5.4130	3.3529	2.2067	2.2532	1.0813
H9	3.5579	2.4207	1.0766	2.3240	4.0646	4.8941	5.4130	5.8223		3.1705	3.7502	5.2910	6.2333	6.8845
H10	3.5579	2.4207	2.3240	1.0766	4.8941	4.0646	5.8223	5.4130	3.1705		5.2910	3.7502	6.8845	6.2333
H11	2.2564	2.8854	3.4873	4.2474	1.0811	3.3862	2.2067	3.3529	3.7502	5.2910		4.3938	2.6677	4.3537
H12	2.2564	2.8854	4.2474	3.4873	3.3862	1.0811	3.3529	2.2067	5.2910	3.7502	4.3938		4.3537	2.6677
H13	3.3283	4.6010	5.7040	6.0117	2.1922	3.3347	1.0813	2.2532	6.2333	6.8845	2.6677	4.3537		2.6944
H14	3.3283	4.6010	6.0117	5.7040	3.3347	2.1922	2.2532	1.0813	6.8845	6.2333	4.3537	2.6677	2.6944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.112	C1	C2	C4	152.112
C1	C5	C7	107.267	C1	C5	H11	125.250
C1	C6	C8	107.267	C1	C6	H12	125.250
C2	C1	C5	126.221	C2	C1	C6	126.221
C2	C3	C4	62.112	C2	C3	H9	149.556
C2	C4	C3	62.112	C2	C4	H10	149.556
C3	C2	C4	55.776	C3	C4	H10	148.332
C4	C3	H9	148.332	C5	C1	C6	107.557
C5	C7	C8	108.954	C5	C7	H13	125.927
C6	C8	C7	108.954	C6	C8	H14	125.927
C7	C5	H11	127.482	C7	C8	H14	125.119
C8	C6	H12	127.482	C8	C7	H13	125.119

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: MP2/6-31+G**

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: MP2/6-31+G**

States and conformations

All results from a given calculation for C₈H₆ (Calicene)