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	hartrees
Energy at 0K	-232.055035
Energy at 298.15K	-232.061669
HF Energy	-232.055035
Nuclear repulsion energy	220.003186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3223	3095	0.00
2	A₁'	1317	1265	0.00
3	A₁'	1126	1081	0.00
4	A₁'	953	915	0.00
5	A₁"	1014	973	0.00
6	A₁"	651	625	0.00
7	A₂'	1003	964	0.00
8	A₂"	3216	3089	62.03
9	A₂"	1368	1314	0.05
10	A₂"	985	946	1.29
11	E'	3210	3082	35.01
11	E'	3210	3082	35.01
12	E'	1281	1230	7.95
12	E'	1281	1230	7.95
13	E'	951	913	0.17
13	E'	951	913	0.17
14	E'	853	820	0.08
14	E'	853	820	0.08
15	E'	826	793	44.67
15	E'	826	793	44.67
16	E"	3197	3070	0.00
16	E"	3197	3070	0.00
17	E"	1189	1142	0.00
17	E"	1189	1142	0.00
18	E"	1029	988	0.00
18	E"	1029	988	0.00
19	E"	787	756	0.00
19	E"	787	756	0.00
20	E"	702	674	0.00
20	E"	702	674	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.879	0.779
C2	-0.761	-0.439	0.779
C3	0.761	-0.439	0.779
C4	0.000	0.879	-0.779
C5	0.761	-0.439	-0.779
C6	-0.761	-0.439	-0.779
H7	0.000	1.676	1.514
H8	-1.452	-0.838	1.514
H9	1.452	-0.838	1.514
H10	0.000	1.676	-1.514
H11	1.452	-0.838	-1.514
H12	-1.452	-0.838	-1.514

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5219	1.5219	1.5583	2.1782	2.1782	1.0849	2.3656	2.3656	2.4283	3.2118	3.2118
C2	1.5219		1.5219	2.1782	2.1782	1.5583	2.3656	1.0849	2.3656	3.2118	3.2118	2.4283
C3	1.5219	1.5219		2.1782	1.5583	2.1782	2.3656	2.3656	1.0849	3.2118	2.4283	3.2118
C4	1.5583	2.1782	2.1782		1.5219	1.5219	2.4283	3.2118	3.2118	1.0849	2.3656	2.3656
C5	2.1782	2.1782	1.5583	1.5219		1.5219	3.2118	3.2118	2.4283	2.3656	1.0849	2.3656
C6	2.1782	1.5583	2.1782	1.5219	1.5219		3.2118	2.4283	3.2118	2.3656	2.3656	1.0849
H7	1.0849	2.3656	2.3656	2.4283	3.2118	3.2118		2.9037	2.9037	3.0287	4.1958	4.1958
H8	2.3656	1.0849	2.3656	3.2118	3.2118	2.4283	2.9037		2.9037	4.1958	4.1958	3.0287
H9	2.3656	2.3656	1.0849	3.2118	2.4283	3.2118	2.9037	2.9037		4.1958	3.0287	4.1958
H10	2.4283	3.2118	3.2118	1.0849	2.3656	2.3656	3.0287	4.1958	4.1958		2.9037	2.9037
H11	3.2118	3.2118	2.4283	2.3656	1.0849	2.3656	4.1958	4.1958	3.0287	2.9037		2.9037
H12	3.2118	2.4283	3.2118	2.3656	2.3656	1.0849	4.1958	3.0287	4.1958	2.9037	2.9037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.557	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.557
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.662	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.557
C2	C3	C5	90.000	C2	C3	H9	129.557
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.662	C3	C1	C4	90.000
C3	C1	H7	129.557	C3	C2	C6	90.000
C3	C2	H8	129.557	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.662
C4	C1	H7	132.662	C4	C5	C6	60.000
C4	C5	H11	129.557	C4	C6	H12	129.557
C5	C3	H9	132.662	C5	C4	C6	60.000
C5	C4	H10	129.557	C5	C6	H12	129.557
C6	C2	H8	132.662	C6	C4	C5	60.000
C6	C4	H10	129.557	C6	C5	H11	129.557

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B3LYP/6-31G*

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	-0.126
2	C	-0.126
3	C	-0.126
4	C	-0.126
5	C	-0.126
6	C	-0.126
7	H	0.126
8	H	0.126
9	H	0.126
10	H	0.126
11	H	0.126
12	H	0.126

<r²>	101.646
(<r²>)^1/2	10.082

All results from a given calculation for C6H6 (Prismane)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Prismane)