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	hartrees
Energy at 0K	-232.146731
Energy at 298.15K	-232.153359
HF Energy	-232.146731
Nuclear repulsion energy	220.288384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3201	3201	0.00
2	A₁'	1314	1314	0.00
3	A₁'	1123	1123	0.00
4	A₁'	951	951	0.00
5	A₁"	992	992	0.00
6	A₁"	640	640	0.00
7	A₂'	993	993	0.00
8	A₂"	3194	3194	69.40
9	A₂"	1356	1356	0.02
10	A₂"	977	977	2.34
11	E'	3187	3187	39.33
11	E'	3187	3187	39.33
12	E'	1264	1264	11.51
12	E'	1264	1264	11.50
13	E'	942	942	2.24
13	E'	942	942	2.25
14	E'	853	853	0.97
14	E'	853	853	0.97
15	E'	822	822	50.99
15	E'	822	822	50.95
16	E"	3173	3173	0.00
16	E"	3173	3173	0.00
17	E"	1170	1170	0.00
17	E"	1170	1170	0.00
18	E"	1013	1013	0.00
18	E"	1013	1013	0.00
19	E"	784	784	0.00
19	E"	784	784	0.00
20	E"	677	677	0.00
20	E"	677	677	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.878	0.778
C2	-0.760	-0.439	0.778
C3	0.760	-0.439	0.778
C4	0.000	0.878	-0.778
C5	0.760	-0.439	-0.778
C6	-0.760	-0.439	-0.778
H7	0.000	1.674	1.512
H8	-1.449	-0.837	1.512
H9	1.449	-0.837	1.512
H10	0.000	1.674	-1.512
H11	1.449	-0.837	-1.512
H12	-1.449	-0.837	-1.512

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5207	1.5207	1.5554	2.1753	2.1753	1.0828	2.3624	2.3624	2.4243	3.2071	3.2071
C2	1.5207		1.5207	2.1753	2.1753	1.5554	2.3624	1.0828	2.3624	3.2071	3.2071	2.4243
C3	1.5207	1.5207		2.1753	1.5554	2.1753	2.3624	2.3624	1.0828	3.2071	2.4243	3.2071
C4	1.5554	2.1753	2.1753		1.5207	1.5207	2.4243	3.2071	3.2071	1.0828	2.3624	2.3624
C5	2.1753	2.1753	1.5554	1.5207		1.5207	3.2071	3.2071	2.4243	2.3624	1.0828	2.3624
C6	2.1753	1.5554	2.1753	1.5207	1.5207		3.2071	2.4243	3.2071	2.3624	2.3624	1.0828
H7	1.0828	2.3624	2.3624	2.4243	3.2071	3.2071		2.8988	2.8988	3.0245	4.1893	4.1893
H8	2.3624	1.0828	2.3624	3.2071	3.2071	2.4243	2.8988		2.8988	4.1893	4.1893	3.0245
H9	2.3624	2.3624	1.0828	3.2071	2.4243	3.2071	2.8988	2.8988		4.1893	3.0245	4.1893
H10	2.4243	3.2071	3.2071	1.0828	2.3624	2.3624	3.0245	4.1893	4.1893		2.8988	2.8988
H11	3.2071	3.2071	2.4243	2.3624	1.0828	2.3624	4.1893	4.1893	3.0245	2.8988		2.8988
H12	3.2071	2.4243	3.2071	2.3624	2.3624	1.0828	4.1893	3.0245	4.1893	2.8988	2.8988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.517	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.517
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.715	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.517
C2	C3	C5	90.000	C2	C3	H9	129.517
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.715	C3	C1	C4	90.000
C3	C1	H7	129.517	C3	C2	C6	90.000
C3	C2	H8	129.517	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.715
C4	C1	H7	132.715	C4	C5	C6	60.000
C4	C5	H11	129.517	C4	C6	H12	129.517
C5	C3	H9	132.715	C5	C4	C6	60.000
C5	C4	H10	129.517	C5	C6	H12	129.517
C6	C2	H8	132.715	C6	C4	C5	60.000
C6	C4	H10	129.517	C6	C5	H11	129.517

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: TPSSh/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	-0.081
2	C	-0.081
3	C	-0.081
4	C	-0.081
5	C	-0.081
6	C	-0.081
7	H	0.081
8	H	0.081
9	H	0.081
10	H	0.081
11	H	0.081
12	H	0.081

<r²>	101.603
(<r²>)^1/2	10.080

All results from a given calculation for C6H6 (Prismane)

using model chemistry: TPSSh/6-311G**

States and conformations

All results from a given calculation for C₆H₆ (Prismane)