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	hartrees
Energy at 0K	-231.820548
Energy at 298.15K	-231.827258
HF Energy	-231.820548
Nuclear repulsion energy	221.134751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3249	3101	0.00
2	A₁'	1350	1288	0.00
3	A₁'	1147	1094	0.00
4	A₁'	969	925	0.00
5	A₁"	1014	968	0.00
6	A₁"	651	621	0.00
7	A₂'	1010	964	0.00
8	A₂"	3242	3094	47.51
9	A₂"	1396	1332	0.26
10	A₂"	996	951	2.05
11	E'	3235	3087	25.79
11	E'	3235	3087	25.79
12	E'	1292	1233	10.45
12	E'	1292	1233	10.46
13	E'	978	933	1.25
13	E'	978	933	1.25
14	E'	876	836	1.42
14	E'	876	836	1.42
15	E'	837	799	47.50
15	E'	837	799	47.50
16	E"	3222	3075	0.00
16	E"	3222	3075	0.00
17	E"	1193	1138	0.00
17	E"	1193	1138	0.00
18	E"	1040	992	0.00
18	E"	1040	992	0.00
19	E"	808	771	0.00
19	E"	808	771	0.00
20	E"	693	662	0.00
20	E"	693	662	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.874	0.774
C2	-0.757	-0.437	0.774
C3	0.757	-0.437	0.774
C4	0.000	0.874	-0.774
C5	0.757	-0.437	-0.774
C6	-0.757	-0.437	-0.774
H7	0.000	1.669	1.510
H8	-1.446	-0.835	1.510
H9	1.446	-0.835	1.510
H10	0.000	1.669	-1.510
H11	1.446	-0.835	-1.510
H12	-1.446	-0.835	-1.510

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5134	1.5134	1.5488	2.1655	2.1655	1.0836	2.3560	2.3560	2.4190	3.1981	3.1981
C2	1.5134		1.5134	2.1655	2.1655	1.5488	2.3560	1.0836	2.3560	3.1981	3.1981	2.4190
C3	1.5134	1.5134		2.1655	1.5488	2.1655	2.3560	2.3560	1.0836	3.1981	2.4190	3.1981
C4	1.5488	2.1655	2.1655		1.5134	1.5134	2.4190	3.1981	3.1981	1.0836	2.3560	2.3560
C5	2.1655	2.1655	1.5488	1.5134		1.5134	3.1981	3.1981	2.4190	2.3560	1.0836	2.3560
C6	2.1655	1.5488	2.1655	1.5134	1.5134		3.1981	2.4190	3.1981	2.3560	2.3560	1.0836
H7	1.0836	2.3560	2.3560	2.4190	3.1981	3.1981		2.8916	2.8916	3.0200	4.1811	4.1811
H8	2.3560	1.0836	2.3560	3.1981	3.1981	2.4190	2.8916		2.8916	4.1811	4.1811	3.0200
H9	2.3560	2.3560	1.0836	3.1981	2.4190	3.1981	2.8916	2.8916		4.1811	3.0200	4.1811
H10	2.4190	3.1981	3.1981	1.0836	2.3560	2.3560	3.0200	4.1811	4.1811		2.8916	2.8916
H11	3.1981	3.1981	2.4190	2.3560	1.0836	2.3560	4.1811	4.1811	3.0200	2.8916		2.8916
H12	3.1981	2.4190	3.1981	2.3560	2.3560	1.0836	4.1811	3.0200	4.1811	2.8916	2.8916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.488	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.488
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.752	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.488
C2	C3	C5	90.000	C2	C3	H9	129.488
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.752	C3	C1	C4	90.000
C3	C1	H7	129.488	C3	C2	C6	90.000
C3	C2	H8	129.488	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.752
C4	C1	H7	132.752	C4	C5	C6	60.000
C4	C5	H11	129.488	C4	C6	H12	129.488
C5	C3	H9	132.752	C5	C4	C6	60.000
C5	C4	H10	129.488	C5	C6	H12	129.488
C6	C2	H8	132.752	C6	C4	C5	60.000
C6	C4	H10	129.488	C6	C5	H11	129.488

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: HSEh1PBE/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	-0.116
2	C	-0.116
3	C	-0.116
4	C	-0.116
5	C	-0.116
6	C	-0.116
7	H	0.116
8	H	0.116
9	H	0.116
10	H	0.116
11	H	0.116
12	H	0.116

<r²>	100.709
(<r²>)^1/2	10.035

All results from a given calculation for C6H6 (Prismane)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Prismane)