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	hartrees
Energy at 0K	-37.281381
Energy at 298.15K	-37.288103
HF Energy	-37.281381
Nuclear repulsion energy	109.279958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3289	3289	0.00
2	A₁'	1318	1318	0.00
3	A₁'	1132	1132	0.00
4	A₁'	967	967	0.00
5	A₁"	1050	1050	0.00
6	A₁"	645	645	0.00
7	A₂'	1047	1047	0.00
8	A₂"	3271	3271	70.58
9	A₂"	1354	1354	0.03
10	A₂"	980	980	7.11
11	E'	3265	3265	30.62
11	E'	3265	3265	30.52
12	E'	1287	1287	14.81
12	E'	1287	1287	14.88
13	E'	968	968	2.50
13	E'	968	968	2.46
14	E'	870	870	0.91
14	E'	870	870	0.92
15	E'	839	839	81.54
15	E'	839	839	81.64
16	E"	3250	3250	0.00
16	E"	3250	3250	0.00
17	E"	1201	1201	0.00
17	E"	1201	1201	0.00
18	E"	1045	1045	0.00
18	E"	1045	1045	0.00
19	E"	781	781	0.00
19	E"	781	781	0.00
20	E"	739	739	0.00
20	E"	739	739	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.899	0.789
C2	-0.778	-0.449	0.789
C3	0.778	-0.449	0.789
C4	0.000	0.899	-0.789
C5	0.778	-0.449	-0.789
C6	-0.778	-0.449	-0.789
H7	0.000	1.703	1.519
H8	-1.475	-0.852	1.519
H9	1.475	-0.852	1.519
H10	0.000	1.703	-1.519
H11	1.475	-0.852	-1.519
H12	-1.475	-0.852	-1.519

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5564	1.5564	1.5783	2.2166	2.2166	1.0860	2.4022	2.4022	2.4440	3.2503	3.2503
C2	1.5564		1.5564	2.2166	2.2166	1.5783	2.4022	1.0860	2.4022	3.2503	3.2503	2.4440
C3	1.5564	1.5564		2.2166	1.5783	2.2166	2.4022	2.4022	1.0860	3.2503	2.4440	3.2503
C4	1.5783	2.2166	2.2166		1.5564	1.5564	2.4440	3.2503	3.2503	1.0860	2.4022	2.4022
C5	2.2166	2.2166	1.5783	1.5564		1.5564	3.2503	3.2503	2.4440	2.4022	1.0860	2.4022
C6	2.2166	1.5783	2.2166	1.5564	1.5564		3.2503	2.4440	3.2503	2.4022	2.4022	1.0860
H7	1.0860	2.4022	2.4022	2.4440	3.2503	3.2503		2.9500	2.9500	3.0372	4.2340	4.2340
H8	2.4022	1.0860	2.4022	3.2503	3.2503	2.4440	2.9500		2.9500	4.2340	4.2340	3.0372
H9	2.4022	2.4022	1.0860	3.2503	2.4440	3.2503	2.9500	2.9500		4.2340	3.0372	4.2340
H10	2.4440	3.2503	3.2503	1.0860	2.4022	2.4022	3.0372	4.2340	4.2340		2.9500	2.9500
H11	3.2503	3.2503	2.4440	2.4022	1.0860	2.4022	4.2340	4.2340	3.0372	2.9500		2.9500
H12	3.2503	2.4440	3.2503	2.4022	2.4022	1.0860	4.2340	3.0372	4.2340	2.9500	2.9500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.912	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.912
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.194	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.912
C2	C3	C5	90.000	C2	C3	H9	129.912
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.194	C3	C1	C4	90.000
C3	C1	H7	129.912	C3	C2	C6	90.000
C3	C2	H8	129.912	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.194
C4	C1	H7	132.194	C4	C5	C6	60.000
C4	C5	H11	129.912	C4	C6	H12	129.912
C5	C3	H9	132.194	C5	C4	C6	60.000
C5	C4	H10	129.912	C5	C6	H12	129.912
C6	C2	H8	132.194	C6	C4	C5	60.000
C6	C4	H10	129.912	C6	C5	H11	129.912

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: wB97X-D/CEP-31G

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	-0.275
2	C	-0.275
3	C	-0.275
4	C	-0.275
5	C	-0.275
6	C	-0.275
7	H	0.275
8	H	0.275
9	H	0.275
10	H	0.275
11	H	0.275
12	H	0.275

<r²>	86.992
(<r²>)^1/2	9.327

All results from a given calculation for C6H6 (Prismane)

using model chemistry: wB97X-D/CEP-31G

States and conformations

All results from a given calculation for C₆H₆ (Prismane)