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	hartrees
Energy at 0K	-230.696010
Energy at 298.15K	-230.702686
HF Energy	-230.696010
Nuclear repulsion energy	217.585274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3290	3157	0.00
2	A₁'	1263	1212	0.00
3	A₁'	1118	1073	0.00
4	A₁'	959	920	0.00
5	A₁"	1055	1013	0.00
6	A₁"	640	614	0.00
7	A₂'	1052	1009	0.00
8	A₂"	3274	3141	34.81
9	A₂"	1302	1249	0.86
10	A₂"	968	929	5.00
11	E'	3264	3131	13.96
11	E'	3264	3131	13.96
12	E'	1253	1202	20.39
12	E'	1253	1202	20.39
13	E'	955	916	3.40
13	E'	955	916	3.40
14	E'	849	815	1.53
14	E'	849	815	1.53
15	E'	830	796	61.01
15	E'	830	796	61.00
16	E"	3252	3120	0.00
16	E"	3252	3120	0.00
17	E"	1178	1130	0.00
17	E"	1178	1130	0.00
18	E"	1036	994	0.00
18	E"	1036	994	0.00
19	E"	783	751	0.00
19	E"	783	751	0.00
20	E"	734	704	0.00
20	E"	734	704	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.893	0.787
C2	-0.773	-0.446	0.787
C3	0.773	-0.446	0.787
C4	0.000	0.893	-0.787
C5	0.773	-0.446	-0.787
C6	-0.773	-0.446	-0.787
H7	0.000	1.696	1.507
H8	-1.469	-0.848	1.507
H9	1.469	-0.848	1.507
H10	0.000	1.696	-1.507
H11	1.469	-0.848	-1.507
H12	-1.469	-0.848	-1.507

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5466	1.5466	1.5749	2.2073	2.2073	1.0781	2.3886	2.3886	2.4308	3.2329	3.2329
C2	1.5466		1.5466	2.2073	2.2073	1.5749	2.3886	1.0781	2.3886	3.2329	3.2329	2.4308
C3	1.5466	1.5466		2.2073	1.5749	2.2073	2.3886	2.3886	1.0781	3.2329	2.4308	3.2329
C4	1.5749	2.2073	2.2073		1.5466	1.5466	2.4308	3.2329	3.2329	1.0781	2.3886	2.3886
C5	2.2073	2.2073	1.5749	1.5466		1.5466	3.2329	3.2329	2.4308	2.3886	1.0781	2.3886
C6	2.2073	1.5749	2.2073	1.5466	1.5466		3.2329	2.4308	3.2329	2.3886	2.3886	1.0781
H7	1.0781	2.3886	2.3886	2.4308	3.2329	3.2329		2.9374	2.9374	3.0137	4.2084	4.2084
H8	2.3886	1.0781	2.3886	3.2329	3.2329	2.4308	2.9374		2.9374	4.2084	4.2084	3.0137
H9	2.3886	2.3886	1.0781	3.2329	2.4308	3.2329	2.9374	2.9374		4.2084	3.0137	4.2084
H10	2.4308	3.2329	3.2329	1.0781	2.3886	2.3886	3.0137	4.2084	4.2084		2.9374	2.9374
H11	3.2329	3.2329	2.4308	2.3886	1.0781	2.3886	4.2084	4.2084	3.0137	2.9374		2.9374
H12	3.2329	2.4308	3.2329	2.3886	2.3886	1.0781	4.2084	3.0137	4.2084	2.9374	2.9374

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	131.858	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	131.858	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	131.858
C4	C1	H7	131.858	C4	C5	C6	60.000
C4	C5	H11	130.167	C4	C6	H12	130.167
C5	C3	H9	131.858	C5	C4	C6	60.000
C5	C4	H10	130.167	C5	C6	H12	130.167
C6	C2	H8	131.858	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: B3PW91/3-21G*

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	-0.186
2	C	-0.186
3	C	-0.186
4	C	-0.186
5	C	-0.186
6	C	-0.186
7	H	0.186
8	H	0.186
9	H	0.186
10	H	0.186
11	H	0.186
12	H	0.186

<r²>	103.322
(<r²>)^1/2	10.165

All results from a given calculation for C6H6 (Prismane)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₆H₆ (Prismane)