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	hartrees
Energy at 0K	-231.804678
Energy at 298.15K	-231.811117
HF Energy	-231.804678
Nuclear repulsion energy	219.318442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3131	3099	0.00
2	A₁'	1284	1270	0.00
3	A₁'	1101	1090	0.00
4	A₁'	925	915	0.00
5	A₁"	945	935	0.00
6	A₁"	624	617	0.00
7	A₂'	945	935	0.00
8	A₂"	3124	3092	82.88
9	A₂"	1316	1302	0.30
10	A₂"	947	938	3.51
11	E'	3117	3084	46.48
11	E'	3117	3084	46.48
12	E'	1223	1210	12.96
12	E'	1223	1210	12.96
13	E'	913	904	1.63
13	E'	913	904	1.63
14	E'	828	819	1.71
14	E'	828	819	1.71
15	E'	792	783	52.32
15	E'	792	783	52.32
16	E"	3103	3071	0.00
16	E"	3103	3071	0.00
17	E"	1129	1117	0.00
17	E"	1129	1117	0.00
18	E"	981	971	0.00
18	E"	981	971	0.00
19	E"	758	750	0.00
19	E"	758	750	0.00
20	E"	650	644	0.00
20	E"	650	644	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	1.522
H8	-1.457	-0.841	1.522
H9	1.457	-0.841	1.522
H10	0.000	1.682	-1.522
H11	1.457	-0.841	-1.522
H12	-1.457	-0.841	-1.522

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5272	1.5272	1.5603	2.1834	2.1834	1.0915	2.3749	2.3749	2.4377	3.2236	3.2236
C2	1.5272		1.5272	2.1834	2.1834	1.5603	2.3749	1.0915	2.3749	3.2236	3.2236	2.4377
C3	1.5272	1.5272		2.1834	1.5603	2.1834	2.3749	2.3749	1.0915	3.2236	2.4377	3.2236
C4	1.5603	2.1834	2.1834		1.5272	1.5272	2.4377	3.2236	3.2236	1.0915	2.3749	2.3749
C5	2.1834	2.1834	1.5603	1.5272		1.5272	3.2236	3.2236	2.4377	2.3749	1.0915	2.3749
C6	2.1834	1.5603	2.1834	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		2.9132	2.9132	3.0449	4.2141	4.2141
H8	2.3749	1.0915	2.3749	3.2236	3.2236	2.4377	2.9132		2.9132	4.2141	4.2141	3.0449
H9	2.3749	2.3749	1.0915	3.2236	2.4377	3.2236	2.9132	2.9132		4.2141	3.0449	4.2141
H10	2.4377	3.2236	3.2236	1.0915	2.3749	2.3749	3.0449	4.2141	4.2141		2.9132	2.9132
H11	3.2236	3.2236	2.4377	2.3749	1.0915	2.3749	4.2141	4.2141	3.0449	2.9132		2.9132
H12	3.2236	2.4377	3.2236	2.3749	2.3749	1.0915	4.2141	3.0449	4.2141	2.9132	2.9132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.413	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.413
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.851	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.413
C2	C3	C5	90.000	C2	C3	H9	129.413
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.851	C3	C1	C4	90.000
C3	C1	H7	129.413	C3	C2	C6	90.000
C3	C2	H8	129.413	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.851
C4	C1	H7	132.851	C4	C5	C6	60.000
C4	C5	H11	129.413	C4	C6	H12	129.413
C5	C3	H9	132.851	C5	C4	C6	60.000
C5	C4	H10	129.413	C5	C6	H12	129.413
C6	C2	H8	132.851	C6	C4	C5	60.000
C6	C4	H10	129.413	C6	C5	H11	129.413

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: PBEPBEultrafine/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>	102.493
(<r²>)^1/2	10.124

All results from a given calculation for C6H6 (Prismane)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for C₆H₆ (Prismane)