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	hartrees
Energy at 0K	-232.013745
Energy at 298.15K	-232.020152
HF Energy	-232.013745
Nuclear repulsion energy	218.669613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3119	3102	0.00
2	A₁'	1240	1233	0.00
3	A₁'	1075	1069	0.00
4	A₁'	912	907	0.00
5	A₁"	961	956	0.00
6	A₁"	623	620	0.00
7	A₂'	962	957	0.00
8	A₂"	3112	3095	61.95
9	A₂"	1282	1275	0.44
10	A₂"	943	937	3.11
11	E'	3106	3089	36.31
11	E'	3106	3089	36.31
12	E'	1211	1204	12.06
12	E'	1211	1204	12.05
13	E'	879	874	0.45
13	E'	879	874	0.45
14	E'	805	800	1.02
14	E'	805	800	1.02
15	E'	784	780	49.14
15	E'	784	780	49.14
16	E"	3094	3077	0.00
16	E"	3094	3077	0.00
17	E"	1137	1131	0.00
17	E"	1137	1131	0.00
18	E"	970	965	0.00
18	E"	970	965	0.00
19	E"	729	725	0.00
19	E"	729	725	0.00
20	E"	667	663	0.00
20	E"	667	663	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.885	0.785
C2	-0.766	-0.442	0.785
C3	0.766	-0.442	0.785
C4	0.000	0.885	-0.785
C5	0.766	-0.442	-0.785
C6	-0.766	-0.442	-0.785
H7	0.000	1.683	1.521
H8	-1.458	-0.842	1.521
H9	1.458	-0.842	1.521
H10	0.000	1.683	-1.521
H11	1.458	-0.842	-1.521
H12	-1.458	-0.842	-1.521

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5325	1.5325	1.5691	2.1933	2.1933	1.0860	2.3763	2.3763	2.4398	3.2280	3.2280
C2	1.5325		1.5325	2.1933	2.1934	1.5691	2.3763	1.0860	2.3763	3.2280	3.2280	2.4398
C3	1.5325	1.5325		2.1933	1.5691	2.1934	2.3763	2.3763	1.0860	3.2280	2.4398	3.2280
C4	1.5691	2.1933	2.1933		1.5325	1.5325	2.4398	3.2280	3.2280	1.0860	2.3763	2.3763
C5	2.1933	2.1934	1.5691	1.5325		1.5325	3.2280	3.2280	2.4398	2.3763	1.0860	2.3763
C6	2.1933	1.5691	2.1934	1.5325	1.5325		3.2280	2.4398	3.2280	2.3763	2.3763	1.0860
H7	1.0860	2.3763	2.3763	2.4398	3.2280	3.2280		2.9151	2.9151	3.0420	4.2132	4.2132
H8	2.3763	1.0860	2.3763	3.2280	3.2280	2.4398	2.9151		2.9151	4.2132	4.2132	3.0420
H9	2.3763	2.3763	1.0860	3.2280	2.4398	3.2280	2.9151	2.9151		4.2132	3.0420	4.2132
H10	2.4398	3.2280	3.2280	1.0860	2.3763	2.3763	3.0420	4.2132	4.2132		2.9151	2.9151
H11	3.2280	3.2280	2.4398	2.3763	1.0860	2.3763	4.2132	4.2132	3.0420	2.9151		2.9151
H12	3.2280	2.4398	3.2280	2.3763	2.3763	1.0860	4.2132	3.0420	4.2132	2.9151	2.9151

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.531	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.531
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.696	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.531
C2	C3	C5	90.000	C2	C3	H9	129.531
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.696	C3	C1	C4	90.000
C3	C1	H7	129.531	C3	C2	C6	90.000
C3	C2	H8	129.531	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.696
C4	C1	H7	132.696	C4	C5	C6	60.000
C4	C5	H11	129.531	C4	C6	H12	129.531
C5	C3	H9	132.696	C5	C4	C6	60.000
C5	C4	H10	129.531	C5	C6	H12	129.531
C6	C2	H8	132.696	C6	C4	C5	60.000
C6	C4	H10	129.531	C6	C5	H11	129.531

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: BLYP/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	-0.153
2	C	-0.153
3	C	-0.153
4	C	-0.153
5	C	-0.153
6	C	-0.153
7	H	0.153
8	H	0.153
9	H	0.153
10	H	0.153
11	H	0.153
12	H	0.153

<r²>	103.346
(<r²>)^1/2	10.166

All results from a given calculation for C6H6 (Prismane)

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

States and conformations

All results from a given calculation for C₆H₆ (Prismane)