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	hartrees
Energy at 0K	-231.828448
Energy at 298.15K	-231.835109
HF Energy	-231.828448
Nuclear repulsion energy	220.468716

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3235	3112	0.00
2	A₁'	1344	1293	0.00
3	A₁'	1142	1099	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"	3227	3104	42.53
9	A₂"	1382	1329	0.12
10	A₂"	975	938	3.37
11	E'	3220	3097	22.28
11	E'	3220	3097	22.28
12	E'	1270	1222	11.37
12	E'	1270	1222	11.37
13	E'	967	931	2.39
13	E'	967	931	2.39
14	E'	857	825	4.73
14	E'	857	825	4.73
15	E'	819	788	45.56
15	E'	819	788	45.56
16	E"	3206	3084	0.00
16	E"	3206	3084	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		1.5178	1.5178	1.5516	2.1705	2.1705	1.0904	2.3654	2.3654	2.4284	3.2098	3.2098
C2	1.5178		1.5178	2.1705	2.1705	1.5516	2.3654	1.0904	2.3654	3.2098	3.2098	2.4284
C3	1.5178	1.5178		2.1705	1.5516	2.1705	2.3654	2.3654	1.0904	3.2098	2.4284	3.2098
C4	1.5516	2.1705	2.1705		1.5178	1.5178	2.4284	3.2098	3.2098	1.0904	2.3654	2.3654
C5	2.1705	2.1705	1.5516	1.5178		1.5178	3.2098	3.2098	2.4284	2.3654	1.0904	2.3654
C6	2.1705	1.5516	2.1705	1.5178	1.5178		3.2098	2.4284	3.2098	2.3654	2.3654	1.0904
H7	1.0904	2.3654	2.3654	2.4284	3.2098	3.2098		2.9030	2.9030	3.0341	4.1992	4.1992
H8	2.3654	1.0904	2.3654	3.2098	3.2098	2.4284	2.9030		2.9030	4.1992	4.1992	3.0341
H9	2.3654	2.3654	1.0904	3.2098	2.4284	3.2098	2.9030	2.9030		4.1992	3.0341	4.1992
H10	2.4284	3.2098	3.2098	1.0904	2.3654	2.3654	3.0341	4.1992	4.1992		2.9030	2.9030
H11	3.2098	3.2098	2.4284	2.3654	1.0904	2.3654	4.1992	4.1992	3.0341	2.9030		2.9030
H12	3.2098	2.4284	3.2098	2.3654	2.3654	1.0904	4.1992	3.0341	4.1992	2.9030	2.9030

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.433	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.433
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.824	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.433
C2	C3	C5	90.000	C2	C3	H9	129.433
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.825	C3	C1	C4	90.000
C3	C1	H7	129.433	C3	C2	C6	90.000
C3	C2	H8	129.433	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.825
C4	C1	H7	132.824	C4	C5	C6	60.000
C4	C5	H11	129.433	C4	C6	H12	129.433
C5	C3	H9	132.825	C5	C4	C6	60.000
C5	C4	H10	129.433	C5	C6	H12	129.433
C6	C2	H8	132.825	C6	C4	C5	60.000
C6	C4	H10	129.433	C6	C5	H11	129.433

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: HSEh1PBE/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	0.011
2	C	0.011
3	C	0.011
4	C	0.011
5	C	0.011
6	C	0.011
7	H	-0.011
8	H	-0.011
9	H	-0.011
10	H	-0.011
11	H	-0.011
12	H	-0.011

<r²>	101.537
(<r²>)^1/2	10.077

All results from a given calculation for C6H6 (Prismane)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)