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	hartrees
Energy at 0K	-230.803922
Energy at 298.15K	-230.810545
HF Energy	-230.803922
Nuclear repulsion energy	216.920109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3270	3158	0.00
2	A₁'	1250	1207	0.00
3	A₁'	1104	1066	0.00
4	A₁'	952	919	0.00
5	A₁"	1043	1007	0.00
6	A₁"	634	612	0.00
7	A₂'	1041	1006	0.00
8	A₂"	3253	3141	49.96
9	A₂"	1289	1245	0.20
10	A₂"	960	927	3.75
11	E'	3243	3132	23.66
11	E'	3243	3132	23.65
12	E'	1249	1206	17.55
12	E'	1249	1206	17.54
13	E'	945	912	3.72
13	E'	945	912	3.71
14	E'	840	811	2.84
14	E'	840	811	2.84
15	E'	822	794	54.46
15	E'	822	794	54.46
16	E"	3230	3119	0.00
16	E"	3230	3119	0.00
17	E"	1171	1131	0.00
17	E"	1171	1131	0.00
18	E"	1026	991	0.00
18	E"	1026	991	0.00
19	E"	770	743	0.00
19	E"	770	743	0.00
20	E"	722	697	0.00
20	E"	722	697	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.896	0.790
C2	-0.776	-0.448	0.790
C3	0.776	-0.448	0.790
C4	0.000	0.896	-0.790
C5	0.776	-0.448	-0.790
C6	-0.776	-0.448	-0.790
H7	0.000	1.700	1.510
H8	-1.472	-0.850	1.510
H9	1.472	-0.850	1.510
H10	0.000	1.700	-1.510
H11	1.472	-0.850	-1.510
H12	-1.472	-0.850	-1.510

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5524	1.5524	1.5795	2.2147	2.2147	1.0789	2.3948	2.3948	2.4358	3.2410	3.2410
C2	1.5524		1.5524	2.2147	2.2147	1.5795	2.3948	1.0789	2.3948	3.2410	3.2410	2.4358
C3	1.5524	1.5524		2.2147	1.5795	2.2147	2.3948	2.3948	1.0789	3.2410	2.4358	3.2410
C4	1.5795	2.2147	2.2147		1.5524	1.5524	2.4358	3.2410	3.2410	1.0789	2.3948	2.3948
C5	2.2147	2.2147	1.5795	1.5524		1.5524	3.2410	3.2410	2.4358	2.3948	1.0789	2.3948
C6	2.2147	1.5795	2.2147	1.5524	1.5524		3.2410	2.4358	3.2410	2.3948	2.3948	1.0789
H7	1.0789	2.3948	2.3948	2.4358	3.2410	3.2410		2.9443	2.9443	3.0194	4.2173	4.2173
H8	2.3948	1.0789	2.3948	3.2410	3.2410	2.4358	2.9443		2.9443	4.2173	4.2173	3.0194
H9	2.3948	2.3948	1.0789	3.2410	2.4358	3.2410	2.9443	2.9443		4.2173	3.0194	4.2173
H10	2.4358	3.2410	3.2410	1.0789	2.3948	2.3948	3.0194	4.2173	4.2173		2.9443	2.9443
H11	3.2410	3.2410	2.4358	2.3948	1.0789	2.3948	4.2173	4.2173	3.0194	2.9443		2.9443
H12	3.2410	2.4358	3.2410	2.3948	2.3948	1.0789	4.2173	3.0194	4.2173	2.9443	2.9443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	130.167	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	130.167
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	131.857	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	130.167
C2	C3	C5	90.000	C2	C3	H9	130.167
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	131.857	C3	C1	C4	90.000
C3	C1	H7	130.167	C3	C2	C6	90.000
C3	C2	H8	130.167	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	131.857
C4	C1	H7	131.857	C4	C5	C6	60.000
C4	C5	H11	130.167	C4	C6	H12	130.167
C5	C3	H9	131.857	C5	C4	C6	60.000
C5	C4	H10	130.167	C5	C6	H12	130.167
C6	C2	H8	131.857	C6	C4	C5	60.000
C6	C4	H10	130.167	C6	C5	H11	130.167

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: TPSSh/3-21G*

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	-0.181
2	C	-0.181
3	C	-0.181
4	C	-0.181
5	C	-0.181
6	C	-0.181
7	H	0.181
8	H	0.181
9	H	0.181
10	H	0.181
11	H	0.181
12	H	0.181

<r²>	103.897
(<r²>)^1/2	10.193

All results from a given calculation for C6H6 (Prismane)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for C₆H₆ (Prismane)