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	hartrees
Energy at 0K	-232.063752
Energy at 298.15K	-232.070468
HF Energy	-232.063752
Nuclear repulsion energy	221.188906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3241	3099	0.00
2	A₁'	1322	1264	0.00
3	A₁'	1138	1088	0.00
4	A₁'	964	922	0.00
5	A₁"	1020	975	0.00
6	A₁"	651	622	0.00
7	A₂'	1020	975	0.00
8	A₂"	3232	3090	38.99
9	A₂"	1372	1311	0.07
10	A₂"	987	943	3.44
11	E'	3226	3084	21.42
11	E'	3226	3084	21.40
12	E'	1285	1228	12.36
12	E'	1285	1228	12.31
13	E'	955	913	1.30
13	E'	955	913	1.28
14	E'	868	830	0.57
14	E'	868	830	0.58
15	E'	828	792	55.28
15	E'	828	792	55.27
16	E"	3214	3073	0.00
16	E"	3214	3073	0.00
17	E"	1197	1144	0.00
17	E"	1197	1144	0.00
18	E"	1031	986	0.00
18	E"	1031	986	0.00
19	E"	789	754	0.00
19	E"	789	754	0.00
20	E"	700	669	0.00
20	E"	700	669	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.874	0.775
C2	-0.757	-0.437	0.775
C3	0.757	-0.437	0.775
C4	0.000	0.874	-0.775
C5	0.757	-0.437	-0.775
C6	-0.757	-0.437	-0.775
H7	0.000	1.666	1.507
H8	-1.443	-0.833	1.507
H9	1.443	-0.833	1.507
H10	0.000	1.666	-1.507
H11	1.443	-0.833	-1.507
H12	-1.443	-0.833	-1.507

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5139	1.5139	1.5502	2.1668	2.1668	1.0783	2.3520	2.3520	2.4152	3.1942	3.1942
C2	1.5139		1.5140	2.1668	2.1668	1.5502	2.3520	1.0783	2.3520	3.1942	3.1942	2.4152
C3	1.5139	1.5140		2.1668	1.5502	2.1668	2.3520	2.3520	1.0783	3.1942	2.4152	3.1942
C4	1.5502	2.1668	2.1668		1.5139	1.5139	2.4152	3.1942	3.1942	1.0783	2.3520	2.3520
C5	2.1668	2.1668	1.5502	1.5139		1.5140	3.1942	3.1942	2.4152	2.3520	1.0783	2.3520
C6	2.1668	1.5502	2.1668	1.5139	1.5140		3.1942	2.4152	3.1942	2.3520	2.3520	1.0783
H7	1.0783	2.3520	2.3520	2.4152	3.1942	3.1942		2.8861	2.8861	3.0131	4.1723	4.1723
H8	2.3520	1.0783	2.3520	3.1942	3.1942	2.4152	2.8861		2.8861	4.1723	4.1723	3.0131
H9	2.3520	2.3520	1.0783	3.1942	2.4152	3.1942	2.8861	2.8861		4.1723	3.0131	4.1723
H10	2.4152	3.1942	3.1942	1.0783	2.3520	2.3520	3.0131	4.1723	4.1723		2.8861	2.8861
H11	3.1942	3.1942	2.4152	2.3520	1.0783	2.3520	4.1723	4.1723	3.0131	2.8861		2.8861
H12	3.1942	2.4152	3.1942	2.3520	2.3520	1.0783	4.1723	3.0131	4.1723	2.8861	2.8861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.516	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.516
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.716	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.516
C2	C3	C5	90.000	C2	C3	H9	129.516
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.716	C3	C1	C4	90.000
C3	C1	H7	129.516	C3	C2	C6	90.000
C3	C2	H8	129.516	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.716
C4	C1	H7	132.716	C4	C5	C6	60.000
C4	C5	H11	129.516	C4	C6	H12	129.516
C5	C3	H9	132.716	C5	C4	C6	60.000
C5	C4	H10	129.516	C5	C6	H12	129.516
C6	C2	H8	132.716	C6	C4	C5	60.000
C6	C4	H10	129.516	C6	C5	H11	129.516

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	-0.104
2	C	-0.104
3	C	-0.104
4	C	-0.104
5	C	-0.104
6	C	-0.104
7	H	0.104
8	H	0.104
9	H	0.104
10	H	0.104
11	H	0.104
12	H	0.104

<r²>	100.908
(<r²>)^1/2	10.045

All results from a given calculation for C6H6 (Prismane)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)