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	hartrees
Energy at 0K	-231.804722
Energy at 298.15K	-231.811163
HF Energy	-231.804722
Nuclear repulsion energy	219.320886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3133	3100	0.00
2	A₁'	1284	1271	0.00
3	A₁'	1101	1090	0.00
4	A₁'	925	915	0.00
5	A₁"	944	934	0.00
6	A₁"	624	618	0.00
7	A₂'	945	935	0.00
8	A₂"	3126	3093	82.91
9	A₂"	1317	1304	0.29
10	A₂"	948	938	3.51
11	E'	3118	3086	46.51
11	E'	3118	3086	46.51
12	E'	1224	1211	12.80
12	E'	1224	1211	12.80
13	E'	915	905	1.77
13	E'	915	905	1.77
14	E'	829	821	2.04
14	E'	829	821	2.04
15	E'	791	783	52.02
15	E'	791	783	52.02
16	E"	3105	3072	0.00
16	E"	3105	3072	0.00
17	E"	1129	1118	0.00
17	E"	1129	1118	0.00
18	E"	982	972	0.00
18	E"	982	972	0.00
19	E"	759	751	0.00
19	E"	759	751	0.00
20	E"	650	643	0.00
20	E"	650	643	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.882	0.780
C2	-0.764	-0.441	0.780
C3	0.764	-0.441	0.780
C4	0.000	0.882	-0.780
C5	0.764	-0.441	-0.780
C6	-0.764	-0.441	-0.780
H7	0.000	1.682	1.523
H8	-1.457	-0.841	1.523
H9	1.457	-0.841	1.523
H10	0.000	1.682	-1.523
H11	1.457	-0.841	-1.523
H12	-1.457	-0.841	-1.523

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5272	1.5272	1.5603	2.1833	2.1833	1.0915	2.3749	2.3749	2.4377	3.2236	3.2236
C2	1.5272		1.5272	2.1833	2.1833	1.5603	2.3749	1.0915	2.3749	3.2236	3.2236	2.4377
C3	1.5272	1.5272		2.1833	1.5603	2.1833	2.3749	2.3749	1.0915	3.2236	2.4377	3.2236
C4	1.5603	2.1833	2.1833		1.5272	1.5272	2.4377	3.2236	3.2236	1.0915	2.3749	2.3749
C5	2.1833	2.1833	1.5603	1.5272		1.5272	3.2236	3.2236	2.4377	2.3749	1.0915	2.3749
C6	2.1833	1.5603	2.1833	1.5272	1.5272		3.2236	2.4377	3.2236	2.3749	2.3749	1.0915
H7	1.0915	2.3749	2.3749	2.4377	3.2236	3.2236		2.9131	2.9131	3.0450	4.2141	4.2141
H8	2.3749	1.0915	2.3749	3.2236	3.2236	2.4377	2.9131		2.9131	4.2141	4.2141	3.0450
H9	2.3749	2.3749	1.0915	3.2236	2.4377	3.2236	2.9131	2.9131		4.2141	3.0450	4.2141
H10	2.4377	3.2236	3.2236	1.0915	2.3749	2.3749	3.0450	4.2141	4.2141		2.9131	2.9131
H11	3.2236	3.2236	2.4377	2.3749	1.0915	2.3749	4.2141	4.2141	3.0450	2.9131		2.9131
H12	3.2236	2.4377	3.2236	2.3749	2.3749	1.0915	4.2141	3.0450	4.2141	2.9131	2.9131

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.411	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.411
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.853	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.411
C2	C3	C5	90.000	C2	C3	H9	129.411
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.853	C3	C1	C4	90.000
C3	C1	H7	129.411	C3	C2	C6	90.000
C3	C2	H8	129.411	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.853
C4	C1	H7	132.853	C4	C5	C6	60.000
C4	C5	H11	129.411	C4	C6	H12	129.411
C5	C3	H9	132.853	C5	C4	C6	60.000
C5	C4	H10	129.411	C5	C6	H12	129.411
C6	C2	H8	132.853	C6	C4	C5	60.000
C6	C4	H10	129.411	C6	C5	H11	129.411

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: PBEPBE/6-311G*

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	-0.173
2	C	-0.173
3	C	-0.173
4	C	-0.173
5	C	-0.173
6	C	-0.173
7	H	0.173
8	H	0.173
9	H	0.173
10	H	0.173
11	H	0.173
12	H	0.173

<r²>	102.491
(<r²>)^1/2	10.124

All results from a given calculation for C6H6 (Prismane)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₆H₆ (Prismane)