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	hartrees
Energy at 0K	-232.002025
Energy at 298.15K	-232.008703
HF Energy	-232.002025
Nuclear repulsion energy	220.651387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3229	3104	0.00
2	A₁'	1322	1271	0.00
3	A₁'	1132	1088	0.00
4	A₁'	958	921	0.00
5	A₁"	1007	968	0.00
6	A₁"	648	623	0.00
7	A₂'	1000	962	0.00
8	A₂"	3221	3096	47.82
9	A₂"	1368	1315	0.05
10	A₂"	984	946	2.36
11	E'	3214	3090	27.30
11	E'	3214	3090	27.30
12	E'	1272	1222	8.63
12	E'	1272	1222	8.63
13	E'	958	921	0.71
13	E'	958	921	0.71
14	E'	863	829	0.99
14	E'	863	829	0.99
15	E'	830	798	42.97
15	E'	830	798	42.97
16	E"	3201	3077	0.00
16	E"	3201	3077	0.00
17	E"	1177	1131	0.00
17	E"	1177	1131	0.00
18	E"	1030	990	0.00
18	E"	1030	990	0.00
19	E"	797	767	0.00
19	E"	797	767	0.00
20	E"	697	670	0.00
20	E"	697	670	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.876	0.777
C2	-0.759	-0.438	0.777
C3	0.759	-0.438	0.777
C4	0.000	0.876	-0.777
C5	0.759	-0.438	-0.777
C6	-0.759	-0.438	-0.777
H7	0.000	1.671	1.511
H8	-1.448	-0.836	1.511
H9	1.448	-0.836	1.511
H10	0.000	1.671	-1.511
H11	1.448	-0.836	-1.511
H12	-1.448	-0.836	-1.511

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5176	1.5176	1.5530	2.1714	2.1714	1.0824	2.3591	2.3591	2.4216	3.2028	3.2028
C2	1.5176		1.5176	2.1714	2.1714	1.5530	2.3591	1.0824	2.3591	3.2028	3.2028	2.4216
C3	1.5176	1.5176		2.1714	1.5530	2.1714	2.3591	2.3591	1.0824	3.2028	2.4216	3.2028
C4	1.5530	2.1714	2.1714		1.5176	1.5176	2.4216	3.2028	3.2028	1.0824	2.3591	2.3591
C5	2.1714	2.1714	1.5530	1.5176		1.5176	3.2028	3.2028	2.4216	2.3591	1.0824	2.3591
C6	2.1714	1.5530	2.1714	1.5176	1.5176		3.2028	2.4216	3.2028	2.3591	2.3591	1.0824
H7	1.0824	2.3591	2.3591	2.4216	3.2028	3.2028		2.8951	2.8951	3.0215	4.1846	4.1846
H8	2.3591	1.0824	2.3591	3.2028	3.2028	2.4216	2.8951		2.8951	4.1846	4.1846	3.0215
H9	2.3591	2.3591	1.0824	3.2028	2.4216	3.2028	2.8951	2.8951		4.1846	3.0215	4.1846
H10	2.4216	3.2028	3.2028	1.0824	2.3591	2.3591	3.0215	4.1846	4.1846		2.8951	2.8951
H11	3.2028	3.2028	2.4216	2.3591	1.0824	2.3591	4.1846	4.1846	3.0215	2.8951		2.8951
H12	3.2028	2.4216	3.2028	2.3591	2.3591	1.0824	4.1846	3.0215	4.1846	2.8951	2.8951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.517	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.517
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.715	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.517
C2	C3	C5	90.000	C2	C3	H9	129.517
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.715	C3	C1	C4	90.000
C3	C1	H7	129.517	C3	C2	C6	90.000
C3	C2	H8	129.517	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.715
C4	C1	H7	132.715	C4	C5	C6	60.000
C4	C5	H11	129.517	C4	C6	H12	129.517
C5	C3	H9	132.715	C5	C4	C6	60.000
C5	C4	H10	129.517	C5	C6	H12	129.517
C6	C2	H8	132.715	C6	C4	C5	60.000
C6	C4	H10	129.517	C6	C5	H11	129.517

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.110
2	C	-0.110
3	C	-0.110
4	C	-0.110
5	C	-0.110
6	C	-0.110
7	H	0.110
8	H	0.110
9	H	0.110
10	H	0.110
11	H	0.110
12	H	0.110

<r²>	101.015
(<r²>)^1/2	10.051

All results from a given calculation for C6H6 (Prismane)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₆ (Prismane)