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	hartrees
Energy at 0K	-307.362910
Energy at 298.15K	-307.367524
HF Energy	-306.312338
Nuclear repulsion energy	297.618383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3334	3168	14.28
2	A₁	3279	3116	12.05
3	A₁	3255	3094	3.94
4	A₁	1851	1759	570.50
5	A₁	1559	1482	57.18
6	A₁	1504	1429	45.71
7	A₁	1416	1346	88.15
8	A₁	1223	1162	29.99
9	A₁	1067	1014	14.96
10	A₁	1038	987	9.67
11	A₁	948	901	12.61
12	A₁	879	835	32.17
13	A₁	485	461	0.26
14	A₂	892	847	0.00
15	A₂	864	821	0.00
16	A₂	682	648	0.00
17	A₂	566	538	0.00
18	A₂	209	199	0.00
19	B₁	861	818	0.29
20	B₁	735	699	98.57
21	B₁	690	656	22.61
22	B₁	595	565	2.96
23	B₁	412	392	8.55
24	B₁	123	117	5.83
25	B₂	3296	3133	9.02
26	B₂	3271	3109	19.00
27	B₂	3246	3085	1.33
28	B₂	1570	1492	0.92
29	B₂	1365	1298	0.01
30	B₂	1228	1167	0.82
31	B₂	1110	1055	9.71
32	B₂	1082	1028	9.89
33	B₂	931	885	9.24
34	B₂	823	783	1.33
35	B₂	490	466	1.28
36	B₂	141	134	1.56

Atom	y (Å)	z (Å)
C1	0.000	-0.051
C2	0.000	1.310
C3	0.674	2.587
C4	-0.674	2.587
C5	1.177	-0.912
C6	-1.177	-0.912
C7	0.729	-2.218
C8	-0.729	-2.218
H9	1.600	3.160
H10	-1.600	3.160
H11	2.212	-0.564
H12	-2.212	-0.564
H13	1.358	-3.111
H14	-1.358	-3.111

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3615	2.7230	2.7230	1.4586	1.4586	2.2861	2.2861	3.5883	3.5883	2.2706	2.2706	3.3477	3.3477
C2	1.3615		1.4438	1.4438	2.5150	2.5150	3.6027	3.6027	2.4462	2.4462	2.8991	2.8991	4.6252	4.6252
C3	2.7230	1.4438		1.3482	3.5352	3.9588	4.8053	5.0056	1.0892	2.3454	3.5061	4.2728	5.7391	6.0496
C4	2.7230	1.4438	1.3482		3.9588	3.5352	5.0056	4.8053	2.3454	1.0892	4.2728	3.5061	6.0496	5.7391
C5	1.4586	2.5150	3.5352	3.9588		2.3550	1.3807	2.3108	4.0945	4.9296	1.0916	3.4073	2.2065	3.3560
C6	1.4586	2.5150	3.9588	3.5352	2.3550		2.3108	1.3807	4.9296	4.0945	3.4073	1.0916	3.3560	2.2065
C7	2.2861	3.6027	4.8053	5.0056	1.3807	2.3108		1.4578	5.4486	5.8611	2.2217	3.3742	1.0923	2.2697
C8	2.2861	3.6027	5.0056	4.8053	2.3108	1.3807	1.4578		5.8611	5.4486	3.3742	2.2217	2.2697	1.0923
H9	3.5883	2.4462	1.0892	2.3454	4.0945	4.9296	5.4486	5.8611		3.2001	3.7743	5.3294	6.2765	6.9342
H10	3.5883	2.4462	2.3454	1.0892	4.9296	4.0945	5.8611	5.4486	3.2001		5.3294	3.7743	6.9342	6.2765
H11	2.2706	2.8991	3.5061	4.2728	1.0916	3.4073	2.2217	3.3742	3.7743	5.3294		4.4240	2.6869	4.3854
H12	2.2706	2.8991	4.2728	3.5061	3.4073	1.0916	3.3742	2.2217	5.3294	3.7743	4.4240		4.3854	2.6869
H13	3.3477	4.6252	5.7391	6.0496	2.2065	3.3560	1.0923	2.2697	6.2765	6.9342	2.6869	4.3854		2.7152
H14	3.3477	4.6252	6.0496	5.7391	3.3560	2.2065	2.2697	1.0923	6.9342	6.2765	4.3854	2.6869	2.7152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.167	C1	C2	C4	152.167
C1	C5	C7	107.214	C1	C5	H11	125.219
C1	C6	C8	107.214	C1	C6	H12	125.219
C2	C1	C5	126.172	C2	C1	C6	126.172
C2	C3	C4	62.167	C2	C3	H9	149.606
C2	C4	C3	62.167	C2	C4	H10	149.606
C3	C2	C4	55.665	C3	C4	H10	148.226
C4	C3	H9	148.226	C5	C1	C6	107.656
C5	C7	C8	108.958	C5	C7	H13	125.905
C6	C8	C7	108.958	C6	C8	H14	125.905
C7	C5	H11	127.566	C7	C8	H14	125.137
C8	C6	H12	127.566	C8	C7	H13	125.137

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)