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	hartrees
Energy at 0K	-231.810296
Energy at 298.15K	-231.816988
HF Energy	-231.810296
Nuclear repulsion energy	221.081777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3252	3093	0.00
2	A₁'	1351	1285	0.00
3	A₁'	1148	1092	0.00
4	A₁'	968	920	0.00
5	A₁"	1014	964	0.00
6	A₁"	653	621	0.00
7	A₂'	1009	959	0.00
8	A₂"	3245	3086	52.00
9	A₂"	1396	1328	0.35
10	A₂"	996	947	2.23
11	E'	3238	3079	28.81
11	E'	3238	3079	28.80
12	E'	1295	1231	10.56
12	E'	1295	1231	10.56
13	E'	979	931	1.00
13	E'	979	931	1.00
14	E'	875	832	1.49
14	E'	875	832	1.49
15	E'	837	796	48.66
15	E'	837	796	48.67
16	E"	3225	3067	0.00
16	E"	3225	3067	0.00
17	E"	1193	1135	0.00
17	E"	1193	1135	0.00
18	E"	1041	990	0.00
18	E"	1041	990	0.00
19	E"	808	769	0.00
19	E"	808	769	0.00
20	E"	694	660	0.00
20	E"	694	660	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.874	0.775
C2	-0.757	-0.437	0.775
C3	0.757	-0.437	0.775
C4	0.000	0.874	-0.775
C5	0.757	-0.437	-0.775
C6	-0.757	-0.437	-0.775
H7	0.000	1.670	1.511
H8	-1.447	-0.835	1.511
H9	1.447	-0.835	1.511
H10	0.000	1.670	-1.511
H11	1.447	-0.835	-1.511
H12	-1.447	-0.835	-1.511

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5136	1.5136	1.5490	2.1657	2.1657	1.0846	2.3570	2.3570	2.4201	3.1993	3.1993
C2	1.5136		1.5136	2.1657	2.1657	1.5490	2.3570	1.0846	2.3570	3.1993	3.1993	2.4201
C3	1.5136	1.5136		2.1657	1.5490	2.1657	2.3570	2.3570	1.0846	3.1993	2.4201	3.1993
C4	1.5490	2.1657	2.1657		1.5136	1.5136	2.4201	3.1993	3.1993	1.0846	2.3570	2.3570
C5	2.1657	2.1657	1.5490	1.5136		1.5136	3.1993	3.1993	2.4201	2.3570	1.0846	2.3570
C6	2.1657	1.5490	2.1657	1.5136	1.5136		3.1993	2.4201	3.1993	2.3570	2.3570	1.0846
H7	1.0846	2.3570	2.3570	2.4201	3.1993	3.1993		2.8931	2.8931	3.0214	4.1832	4.1832
H8	2.3570	1.0846	2.3570	3.1993	3.1993	2.4201	2.8931		2.8931	4.1832	4.1832	3.0214
H9	2.3570	2.3570	1.0846	3.1993	2.4201	3.1993	2.8931	2.8931		4.1832	3.0214	4.1832
H10	2.4201	3.1993	3.1993	1.0846	2.3570	2.3570	3.0214	4.1832	4.1832		2.8931	2.8931
H11	3.1993	3.1993	2.4201	2.3570	1.0846	2.3570	4.1832	4.1832	3.0214	2.8931		2.8931
H12	3.1993	2.4201	3.1993	2.3570	2.3570	1.0846	4.1832	3.0214	4.1832	2.8931	2.8931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.492	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.492
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.748	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.492
C2	C3	C5	90.000	C2	C3	H9	129.492
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.748	C3	C1	C4	90.000
C3	C1	H7	129.492	C3	C2	C6	90.000
C3	C2	H8	129.492	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.748
C4	C1	H7	132.748	C4	C5	C6	60.000
C4	C5	H11	129.492	C4	C6	H12	129.492
C5	C3	H9	132.748	C5	C4	C6	60.000
C5	C4	H10	129.492	C5	C6	H12	129.492
C6	C2	H8	132.748	C6	C4	C5	60.000
C6	C4	H10	129.492	C6	C5	H11	129.492

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	-0.162
2	C	-0.162
3	C	-0.162
4	C	-0.162
5	C	-0.162
6	C	-0.162
7	H	0.162
8	H	0.162
9	H	0.162
10	H	0.162
11	H	0.162
12	H	0.162

<r²>	100.753
(<r²>)^1/2	10.038

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)