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	hartrees
Energy at 0K	-307.757891
Energy at 298.15K	-307.762762
HF Energy	-306.393565
Nuclear repulsion energy	301.642490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3344	3174	16.87
2	A₁	3285	3119	10.42
3	A₁	3259	3094	2.39
4	A₁	1860	1766	615.83
5	A₁	1569	1489	57.87
6	A₁	1497	1421	33.80
7	A₁	1419	1347	99.97
8	A₁	1231	1169	37.26
9	A₁	1086	1031	16.12
10	A₁	1046	993	8.43
11	A₁	963	914	10.89
12	A₁	893	848	36.12
13	A₁	491	466	0.16
14	A₂	921	874	0.00
15	A₂	898	853	0.00
16	A₂	705	670	0.00
17	A₂	593	563	0.00
18	A₂	215	204	0.00
19	B₁	887	842	0.05
20	B₁	781	741	64.11
21	B₁	735	698	71.75
22	B₁	644	611	6.28
23	B₁	457	434	9.70
24	B₁	142	135	7.07
25	B₂	3296	3129	9.17
26	B₂	3275	3109	17.14
27	B₂	3250	3085	0.37
28	B₂	1565	1486	1.03
29	B₂	1368	1299	0.06
30	B₂	1245	1182	1.21
31	B₂	1130	1073	9.83
32	B₂	1097	1041	10.01
33	B₂	964	916	9.24
34	B₂	834	792	1.27
35	B₂	502	477	1.09
36	B₂	145	137	1.67

Atom	y (Å)	z (Å)
C1	0.000	-0.049
C2	0.000	1.295
C3	0.664	2.550
C4	-0.664	2.550
C5	1.163	-0.898
C6	-1.163	-0.898
C7	0.721	-2.190
C8	-0.721	-2.190
H9	1.575	3.112
H10	-1.575	3.112
H11	2.182	-0.556
H12	-2.182	-0.556
H13	1.340	-3.068
H14	-1.340	-3.068

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3437	2.6825	2.6825	1.4407	1.4407	2.2596	2.2596	3.5319	3.5319	2.2402	2.2402	3.3037	3.3037
C2	1.3437		1.4200	1.4200	2.4828	2.4828	3.5590	3.5590	2.4052	2.4052	2.8612	2.8612	4.5646	4.5646
C3	2.6825	1.4200		1.3278	3.4846	3.9028	4.7408	4.9386	1.0709	2.3088	3.4572	4.2127	5.6593	5.9654
C4	2.6825	1.4200	1.3278		3.9028	3.4846	4.9386	4.7408	2.3088	1.0709	4.2127	3.4572	5.9654	5.6593
C5	1.4407	2.4828	3.4846	3.9028		2.3270	1.3656	2.2848	4.0317	4.8566	1.0746	3.3630	2.1774	3.3130
C6	1.4407	2.4828	3.9028	3.4846	2.3270		2.2848	1.3656	4.8566	4.0317	3.3630	1.0746	3.3130	2.1774
C7	2.2596	3.5590	4.7408	4.9386	1.3656	2.2848		1.4419	5.3710	5.7785	2.1923	3.3315	1.0744	2.2401
C8	2.2596	3.5590	4.9386	4.7408	2.2848	1.3656	1.4419		5.7785	5.3710	3.3315	2.1923	2.2401	1.0744
H9	3.5319	2.4052	1.0709	2.3088	4.0317	4.8566	5.3710	5.7785		3.1509	3.7179	5.2511	6.1854	6.8338
H10	3.5319	2.4052	2.3088	1.0709	4.8566	4.0317	5.7785	5.3710	3.1509		5.2511	3.7179	6.8338	6.1854
H11	2.2402	2.8612	3.4572	4.2127	1.0746	3.3630	2.1923	3.3315	3.7179	5.2511		4.3641	2.6502	4.3263
H12	2.2402	2.8612	4.2127	3.4572	3.3630	1.0746	3.3315	2.1923	5.2511	3.7179	4.3641		4.3263	2.6502
H13	3.3037	4.5646	5.6593	5.9654	2.1774	3.3130	1.0744	2.2401	6.1854	6.8338	2.6502	4.3263		2.6794
H14	3.3037	4.5646	5.9654	5.6593	3.3130	2.1774	2.2401	1.0744	6.8338	6.1854	4.3263	2.6502	2.6794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.126	C1	C2	C4	152.126
C1	C5	C7	107.229	C1	C5	H11	125.276
C1	C6	C8	107.229	C1	C6	H12	125.276
C2	C1	C5	126.137	C2	C1	C6	126.137
C2	C3	C4	62.126	C2	C3	H9	149.531
C2	C4	C3	62.126	C2	C4	H10	149.531
C3	C2	C4	55.748	C3	C4	H10	148.342
C4	C3	H9	148.342	C5	C1	C6	107.726
C5	C7	C8	108.908	C5	C7	H13	125.929
C6	C8	C7	108.908	C6	C8	H14	125.929
C7	C5	H11	127.495	C7	C8	H14	125.163
C8	C6	H12	127.495	C8	C7	H13	125.163

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: MP2=FULL/cc-pVTZ

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-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)