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	hartrees
Energy at 0K	-231.793458
Energy at 298.15K	-231.800172
HF Energy	-231.793458
Nuclear repulsion energy	221.031293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3256	3103	0.00
2	A₁'	1352	1289	0.00
3	A₁'	1149	1095	0.00
4	A₁'	968	923	0.00
5	A₁"	1014	966	0.00
6	A₁"	653	622	0.00
7	A₂'	1009	961	0.00
8	A₂"	3249	3096	48.67
9	A₂"	1397	1331	0.38
10	A₂"	996	949	2.35
11	E'	3242	3090	26.79
11	E'	3242	3090	26.80
12	E'	1295	1234	10.82
12	E'	1295	1234	10.82
13	E'	980	934	1.02
13	E'	980	934	1.02
14	E'	875	834	1.62
14	E'	875	834	1.62
15	E'	837	798	49.28
15	E'	837	798	49.28
16	E"	3229	3077	0.00
16	E"	3229	3077	0.00
17	E"	1193	1137	0.00
17	E"	1193	1137	0.00
18	E"	1042	993	0.00
18	E"	1042	993	0.00
19	E"	808	770	0.00
19	E"	808	770	0.00
20	E"	694	661	0.00
20	E"	694	661	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	1.671	1.511
H8	-1.447	-0.835	1.511
H9	1.447	-0.835	1.511
H10	0.000	1.671	-1.511
H11	1.447	-0.835	-1.511
H12	-1.447	-0.835	-1.511

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5140	1.5140	1.5493	2.1662	2.1662	1.0847	2.3575	2.3575	2.4204	3.1999	3.1999
C2	1.5140		1.5140	2.1662	2.1662	1.5493	2.3575	1.0847	2.3575	3.1999	3.1999	2.4204
C3	1.5140	1.5140		2.1662	1.5493	2.1662	2.3575	2.3575	1.0847	3.1999	2.4204	3.1999
C4	1.5493	2.1662	2.1662		1.5140	1.5140	2.4204	3.1999	3.1999	1.0847	2.3575	2.3575
C5	2.1662	2.1662	1.5493	1.5140		1.5140	3.1999	3.1999	2.4204	2.3575	1.0847	2.3575
C6	2.1662	1.5493	2.1662	1.5140	1.5140		3.1999	2.4204	3.1999	2.3575	2.3575	1.0847
H7	1.0847	2.3575	2.3575	2.4204	3.1999	3.1999		2.8938	2.8938	3.0218	4.1839	4.1839
H8	2.3575	1.0847	2.3575	3.1999	3.1999	2.4204	2.8938		2.8938	4.1839	4.1839	3.0218
H9	2.3575	2.3575	1.0847	3.1999	2.4204	3.1999	2.8938	2.8938		4.1839	3.0218	4.1839
H10	2.4204	3.1999	3.1999	1.0847	2.3575	2.3575	3.0218	4.1839	4.1839		2.8938	2.8938
H11	3.1999	3.1999	2.4204	2.3575	1.0847	2.3575	4.1839	4.1839	3.0218	2.8938		2.8938
H12	3.1999	2.4204	3.1999	2.3575	2.3575	1.0847	4.1839	3.0218	4.1839	2.8938	2.8938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.493	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.493
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.746	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.493
C2	C3	C5	90.000	C2	C3	H9	129.493
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.746	C3	C1	C4	90.000
C3	C1	H7	129.493	C3	C2	C6	90.000
C3	C2	H8	129.493	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.746
C4	C1	H7	132.746	C4	C5	C6	60.000
C4	C5	H11	129.493	C4	C6	H12	129.493
C5	C3	H9	132.746	C5	C4	C6	60.000
C5	C4	H10	129.493	C5	C6	H12	129.493
C6	C2	H8	132.746	C6	C4	C5	60.000
C6	C4	H10	129.493	C6	C5	H11	129.493

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	-0.165
2	C	-0.165
3	C	-0.165
4	C	-0.165
5	C	-0.165
6	C	-0.165
7	H	0.165
8	H	0.165
9	H	0.165
10	H	0.165
11	H	0.165
12	H	0.165

<r²>	100.780
(<r²>)^1/2	10.039

All results from a given calculation for C6H6 (Prismane)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Prismane)