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	hartrees
Energy at 0K	-307.292969
Energy at 298.15K	-307.297375
HF Energy	-306.288196
Nuclear repulsion energy	299.583571

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3353	3162	9.40
2	A₁	3278	3091	14.26
3	A₁	3257	3071	4.76
4	A₁	1868	1762	547.83
5	A₁	1589	1499	66.48
6	A₁	1525	1438	39.22
7	A₁	1444	1362	94.42
8	A₁	1240	1169	30.56
9	A₁	1110	1046	11.31
10	A₁	1056	996	11.07
11	A₁	975	919	10.48
12	A₁	899	848	38.80
13	A₁	493	465	0.36
14	A₂	866	817	0.00
15	A₂	795	750	0.00
16	A₂	645	608	0.00
17	A₂	540	509	0.00
18	A₂	211	199	0.00
19	B₁	822	775	2.03
20	B₁	705	665	120.88
21	B₁	641	605	16.60
22	B₁	550	519	1.72
23	B₁	370	349	9.38
24	B₁	106	100	4.28
25	B₂	3316	3127	5.89
26	B₂	3271	3085	21.79
27	B₂	3248	3063	1.25
28	B₂	1597	1506	0.41
29	B₂	1382	1303	0.01
30	B₂	1262	1191	0.57
31	B₂	1137	1072	13.79
32	B₂	1120	1056	7.19
33	B₂	962	907	7.26
34	B₂	838	790	1.42
35	B₂	500	472	1.40
36	B₂	146	138	1.56

Atom	y (Å)	z (Å)
C1	0.000	-0.042
C2	0.000	1.304
C3	0.666	2.580
C4	-0.666	2.580
C5	1.167	-0.915
C6	-1.167	-0.915
C7	0.733	-2.204
C8	-0.733	-2.204
H9	1.605	3.115
H10	-1.605	3.115
H11	2.191	-0.556
H12	-2.191	-0.556
H13	1.339	-3.104
H14	-1.339	-3.104

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3465	2.7052	2.7052	1.4570	1.4570	2.2829	2.2829	3.5420	3.5420	2.2505	2.2505	3.3416	3.3416
C2	1.3465		1.4389	1.4389	2.5073	2.5073	3.5843	3.5843	2.4198	2.4198	2.8740	2.8740	4.6070	4.6070
C3	2.7052	1.4389		1.3318	3.5305	3.9461	4.7845	4.9844	1.0810	2.3331	3.4866	4.2418	5.7234	6.0268
C4	2.7052	1.4389	1.3318		3.9461	3.5305	4.9844	4.7845	2.3331	1.0810	4.2418	3.4866	6.0268	5.7234
C5	1.4570	2.5073	3.5305	3.9461		2.3334	1.3602	2.2959	4.0540	4.8913	1.0857	3.3771	2.1956	3.3269
C6	1.4570	2.5073	3.9461	3.5305	2.3334		2.2959	1.3602	4.8913	4.0540	3.3771	1.0857	3.3269	2.1956
C7	2.2829	3.5843	4.7845	4.9844	1.3602	2.2959		1.4661	5.3905	5.8106	2.2010	3.3570	1.0845	2.2587
C8	2.2829	3.5843	4.9844	4.7845	2.2959	1.3602	1.4661		5.8106	5.3905	3.3570	2.2010	2.2587	1.0845
H9	3.5420	2.4198	1.0810	2.3331	4.0540	4.8913	5.3905	5.8106		3.2100	3.7172	5.2806	6.2248	6.8806
H10	3.5420	2.4198	2.3331	1.0810	4.8913	4.0540	5.8106	5.3905	3.2100		5.2806	3.7172	6.8806	6.2248
H11	2.2505	2.8740	3.4866	4.2418	1.0857	3.3771	2.2010	3.3570	3.7172	5.2806		4.3824	2.6872	4.3537
H12	2.2505	2.8740	4.2418	3.4866	3.3771	1.0857	3.3570	2.2010	5.2806	3.7172	4.3824		4.3537	2.6872
H13	3.3416	4.6070	5.7234	6.0268	2.1956	3.3269	1.0845	2.2587	6.2248	6.8806	2.6872	4.3537		2.6774
H14	3.3416	4.6070	6.0268	5.7234	3.3269	2.1956	2.2587	1.0845	6.8806	6.2248	4.3537	2.6872	2.6774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.433	C1	C2	C4	152.433
C1	C5	C7	108.210	C1	C5	H11	123.862
C1	C6	C8	108.210	C1	C6	H12	123.862
C2	C1	C5	126.800	C2	C1	C6	126.800
C2	C3	C4	62.433	C2	C3	H9	147.257
C2	C4	C3	62.433	C2	C4	H10	147.257
C3	C2	C4	55.135	C3	C4	H10	150.310
C4	C3	H9	150.310	C5	C1	C6	106.400
C5	C7	C8	108.590	C5	C7	H13	127.463
C6	C8	C7	108.590	C6	C8	H14	127.463
C7	C5	H11	127.927	C7	C8	H14	123.947
C8	C6	H12	127.927	C8	C7	H13	123.947

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)