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	hartrees
Energy at 0K	-232.164396
Energy at 298.15K	-232.171026
HF Energy	-232.164396
Nuclear repulsion energy	220.635562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3198	3198	0.00
2	A₁'	1307	1307	0.00
3	A₁'	1121	1121	0.00
4	A₁'	953	953	0.00
5	A₁"	996	996	0.00
6	A₁"	640	640	0.00
7	A₂'	999	999	0.00
8	A₂"	3190	3190	57.86
9	A₂"	1350	1350	0.54
10	A₂"	980	980	3.01
11	E'	3183	3183	34.16
11	E'	3183	3183	34.17
12	E'	1265	1265	11.90
12	E'	1265	1265	11.90
13	E'	938	938	2.66
13	E'	938	938	2.65
14	E'	854	854	0.12
14	E'	854	854	0.12
15	E'	823	823	49.64
15	E'	823	823	49.68
16	E"	3170	3170	0.00
16	E"	3170	3170	0.00
17	E"	1175	1175	0.00
17	E"	1175	1175	0.00
18	E"	1014	1014	0.00
18	E"	1014	1014	0.00
19	E"	781	781	0.00
19	E"	781	781	0.00
20	E"	678	678	0.00
20	E"	678	678	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.876	0.777
C2	-0.759	-0.438	0.777
C3	0.759	-0.438	0.777
C4	0.000	0.876	-0.777
C5	0.759	-0.438	-0.777
C6	-0.759	-0.438	-0.777
H7	0.000	1.671	1.510
H8	-1.447	-0.835	1.510
H9	1.447	-0.835	1.510
H10	0.000	1.671	-1.510
H11	1.447	-0.835	-1.510
H12	-1.447	-0.835	-1.510

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5180	1.5180	1.5535	2.1720	2.1720	1.0813	2.3584	2.3584	2.4211	3.2023	3.2023
C2	1.5180		1.5180	2.1720	2.1720	1.5535	2.3584	1.0813	2.3584	3.2023	3.2023	2.4211
C3	1.5180	1.5180		2.1720	1.5535	2.1720	2.3584	2.3584	1.0813	3.2023	2.4211	3.2023
C4	1.5535	2.1720	2.1720		1.5180	1.5180	2.4211	3.2023	3.2023	1.0813	2.3584	2.3584
C5	2.1720	2.1720	1.5535	1.5180		1.5180	3.2023	3.2023	2.4211	2.3584	1.0813	2.3584
C6	2.1720	1.5535	2.1720	1.5180	1.5180		3.2023	2.4211	3.2023	2.3584	2.3584	1.0813
H7	1.0813	2.3584	2.3584	2.4211	3.2023	3.2023		2.8939	2.8939	3.0205	4.1831	4.1831
H8	2.3584	1.0813	2.3584	3.2023	3.2023	2.4211	2.8939		2.8939	4.1831	4.1831	3.0205
H9	2.3584	2.3584	1.0813	3.2023	2.4211	3.2023	2.8939	2.8939		4.1831	3.0205	4.1831
H10	2.4211	3.2023	3.2023	1.0813	2.3584	2.3584	3.0205	4.1831	4.1831		2.8939	2.8939
H11	3.2023	3.2023	2.4211	2.3584	1.0813	2.3584	4.1831	4.1831	3.0205	2.8939		2.8939
H12	3.2023	2.4211	3.2023	2.3584	2.3584	1.0813	4.1831	3.0205	4.1831	2.8939	2.8939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.514	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.514
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.719	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.514
C2	C3	C5	90.000	C2	C3	H9	129.514
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.719	C3	C1	C4	90.000
C3	C1	H7	129.514	C3	C2	C6	90.000
C3	C2	H8	129.514	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.719
C4	C1	H7	132.719	C4	C5	C6	60.000
C4	C5	H11	129.514	C4	C6	H12	129.514
C5	C3	H9	132.719	C5	C4	C6	60.000
C5	C4	H10	129.514	C5	C6	H12	129.514
C6	C2	H8	132.719	C6	C4	C5	60.000
C6	C4	H10	129.514	C6	C5	H11	129.514

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: TPSSh/6-311+G(3df,2p)

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	-0.086
2	C	-0.086
3	C	-0.086
4	C	-0.086
5	C	-0.086
6	C	-0.086
7	H	0.086
8	H	0.086
9	H	0.086
10	H	0.086
11	H	0.086
12	H	0.086

<r²>	101.492
(<r²>)^1/2	10.074

All results from a given calculation for C6H6 (Prismane)

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₆ (Prismane)