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	hartrees
Energy at 0K	-232.115321
Energy at 298.15K	-232.121981
HF Energy	-232.115321
Nuclear repulsion energy	220.266961

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3213	3100	0.00
2	A₁'	1313	1267	0.00
3	A₁'	1124	1084	0.00
4	A₁'	957	923	0.00
5	A₁"	1005	970	0.00
6	A₁"	645	622	0.00
7	A₂'	998	963	0.00
8	A₂"	3205	3093	64.57
9	A₂"	1360	1313	0.01
10	A₂"	983	948	1.65
11	E'	3198	3086	38.56
11	E'	3198	3086	38.58
12	E'	1272	1228	7.40
12	E'	1272	1228	7.39
13	E'	951	918	0.71
13	E'	951	918	0.71
14	E'	859	829	0.59
14	E'	859	829	0.60
15	E'	833	804	39.99
15	E'	833	804	40.02
16	E"	3184	3073	0.00
16	E"	3184	3073	0.00
17	E"	1177	1136	0.00
17	E"	1177	1136	0.00
18	E"	1024	989	0.00
18	E"	1024	989	0.00
19	E"	793	766	0.00
19	E"	793	766	0.00
20	E"	690	666	0.00
20	E"	690	666	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.878	0.778
C2	-0.761	-0.439	0.778
C3	0.761	-0.439	0.778
C4	0.000	0.878	-0.778
C5	0.761	-0.439	-0.778
C6	-0.761	-0.439	-0.778
H7	0.000	1.674	1.512
H8	-1.450	-0.837	1.512
H9	1.450	-0.837	1.512
H10	0.000	1.674	-1.512
H11	1.450	-0.837	-1.512
H12	-1.450	-0.837	-1.512

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5210	1.5210	1.5556	2.1756	2.1756	1.0826	2.3627	2.3627	2.4239	3.2071	3.2071
C2	1.5210		1.5210	2.1756	2.1756	1.5556	2.3627	1.0826	2.3627	3.2071	3.2071	2.4239
C3	1.5210	1.5210		2.1756	1.5556	2.1756	2.3627	2.3627	1.0826	3.2071	2.4239	3.2071
C4	1.5556	2.1756	2.1756		1.5210	1.5210	2.4239	3.2071	3.2071	1.0826	2.3627	2.3627
C5	2.1756	2.1756	1.5556	1.5210		1.5210	3.2071	3.2071	2.4239	2.3627	1.0826	2.3627
C6	2.1756	1.5556	2.1756	1.5210	1.5210		3.2071	2.4239	3.2071	2.3627	2.3627	1.0826
H7	1.0826	2.3627	2.3627	2.4239	3.2071	3.2071		2.8995	2.8995	3.0234	4.1890	4.1890
H8	2.3627	1.0826	2.3627	3.2071	3.2071	2.4239	2.8995		2.8995	4.1890	4.1890	3.0234
H9	2.3627	2.3627	1.0826	3.2071	2.4239	3.2071	2.8995	2.8995		4.1890	3.0234	4.1890
H10	2.4239	3.2071	3.2071	1.0826	2.3627	2.3627	3.0234	4.1890	4.1890		2.8995	2.8995
H11	3.2071	3.2071	2.4239	2.3627	1.0826	2.3627	4.1890	4.1890	3.0234	2.8995		2.8995
H12	3.2071	2.4239	3.2071	2.3627	2.3627	1.0826	4.1890	3.0234	4.1890	2.8995	2.8995

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.542	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.542
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.681	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.542
C2	C3	C5	90.000	C2	C3	H9	129.542
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.681	C3	C1	C4	90.000
C3	C1	H7	129.542	C3	C2	C6	90.000
C3	C2	H8	129.542	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.681
C4	C1	H7	132.681	C4	C5	C6	60.000
C4	C5	H11	129.542	C4	C6	H12	129.542
C5	C3	H9	132.681	C5	C4	C6	60.000
C5	C4	H10	129.542	C5	C6	H12	129.542
C6	C2	H8	132.681	C6	C4	C5	60.000
C6	C4	H10	129.542	C6	C5	H11	129.542

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: TPSSh/6-31G(2df,p)

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	-0.106
2	C	-0.106
3	C	-0.106
4	C	-0.106
5	C	-0.106
6	C	-0.106
7	H	0.106
8	H	0.106
9	H	0.106
10	H	0.106
11	H	0.106
12	H	0.106

<r²>	101.333
(<r²>)^1/2	10.066

All results from a given calculation for C6H6 (Prismane)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₆ (Prismane)