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	hartrees
Energy at 0K	-231.812351
Energy at 298.15K	-231.819014
HF Energy	-231.812351
Nuclear repulsion energy	220.435187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3239	3114	0.00
2	A₁'	1345	1294	0.00
3	A₁'	1144	1100	0.00
4	A₁'	947	911	0.00
5	A₁"	995	957	0.00
6	A₁"	644	619	0.00
7	A₂'	992	954	0.00
8	A₂"	3231	3106	39.43
9	A₂"	1383	1329	0.13
10	A₂"	975	937	3.47
11	E'	3224	3100	20.41
11	E'	3224	3100	20.41
12	E'	1271	1222	11.55
12	E'	1271	1222	11.55
13	E'	968	931	2.42
13	E'	968	931	2.41
14	E'	858	825	4.91
14	E'	858	825	4.91
15	E'	819	788	45.94
15	E'	819	788	45.94
16	E"	3210	3087	0.00
16	E"	3210	3087	0.00
17	E"	1166	1121	0.00
17	E"	1166	1121	0.00
18	E"	1030	990	0.00
18	E"	1030	990	0.00
19	E"	796	766	0.00
19	E"	796	766	0.00
20	E"	681	655	0.00
20	E"	681	655	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.876	0.776
C2	-0.759	-0.438	0.776
C3	0.759	-0.438	0.776
C4	0.000	0.876	-0.776
C5	0.759	-0.438	-0.776
C6	-0.759	-0.438	-0.776
H7	0.000	1.676	1.517
H8	-1.452	-0.838	1.517
H9	1.452	-0.838	1.517
H10	0.000	1.676	-1.517
H11	1.452	-0.838	-1.517
H12	-1.452	-0.838	-1.517

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5181	1.5181	1.5518	2.1709	2.1709	1.0905	2.3657	2.3657	2.4285	3.2102	3.2102
C2	1.5181		1.5181	2.1709	2.1709	1.5518	2.3657	1.0905	2.3657	3.2102	3.2102	2.4285
C3	1.5181	1.5181		2.1709	1.5518	2.1709	2.3657	2.3657	1.0905	3.2102	2.4285	3.2102
C4	1.5518	2.1709	2.1709		1.5181	1.5181	2.4285	3.2102	3.2102	1.0905	2.3657	2.3657
C5	2.1709	2.1709	1.5518	1.5181		1.5181	3.2102	3.2102	2.4285	2.3657	1.0905	2.3657
C6	2.1709	1.5518	2.1709	1.5181	1.5181		3.2102	2.4285	3.2102	2.3657	2.3657	1.0905
H7	1.0905	2.3657	2.3657	2.4285	3.2102	3.2102		2.9034	2.9034	3.0343	4.1996	4.1996
H8	2.3657	1.0905	2.3657	3.2102	3.2102	2.4285	2.9034		2.9034	4.1996	4.1996	3.0343
H9	2.3657	2.3657	1.0905	3.2102	2.4285	3.2102	2.9034	2.9034		4.1996	3.0343	4.1996
H10	2.4285	3.2102	3.2102	1.0905	2.3657	2.3657	3.0343	4.1996	4.1996		2.9034	2.9034
H11	3.2102	3.2102	2.4285	2.3657	1.0905	2.3657	4.1996	4.1996	3.0343	2.9034		2.9034
H12	3.2102	2.4285	3.2102	2.3657	2.3657	1.0905	4.1996	3.0343	4.1996	2.9034	2.9034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.432	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.432
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.826	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.432
C2	C3	C5	90.000	C2	C3	H9	129.432
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.826	C3	C1	C4	90.000
C3	C1	H7	129.432	C3	C2	C6	90.000
C3	C2	H8	129.432	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.826
C4	C1	H7	132.826	C4	C5	C6	60.000
C4	C5	H11	129.432	C4	C6	H12	129.432
C5	C3	H9	132.826	C5	C4	C6	60.000
C5	C4	H10	129.432	C5	C6	H12	129.432
C6	C2	H8	132.826	C6	C4	C5	60.000
C6	C4	H10	129.432	C6	C5	H11	129.432

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: PBE1PBE/cc-pVDZ

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	0.010
2	C	0.010
3	C	0.010
4	C	0.010
5	C	0.010
6	C	0.010
7	H	-0.010
8	H	-0.010
9	H	-0.010
10	H	-0.010
11	H	-0.010
12	H	-0.010

<r²>	101.551
(<r²>)^1/2	10.077

All results from a given calculation for C6H6 (Prismane)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)