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	hartrees
Energy at 0K	-231.977445
Energy at 298.15K	-231.984167
HF Energy	-231.977445
Nuclear repulsion energy	221.079761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3264	3108	0.00
2	A₁'	1354	1289	0.00
3	A₁'	1142	1088	0.00
4	A₁'	966	920	0.00
5	A₁"	1018	969	0.00
6	A₁"	646	615	0.00
7	A₂'	1020	971	0.00
8	A₂"	3256	3100	33.12
9	A₂"	1397	1330	0.08
10	A₂"	994	946	3.46
11	E'	3250	3095	16.90
11	E'	3250	3095	16.72
12	E'	1289	1228	14.86
12	E'	1289	1228	14.76
13	E'	982	935	2.95
13	E'	982	935	2.97
14	E'	877	835	0.20
14	E'	877	835	0.18
15	E'	845	805	61.62
15	E'	845	805	61.22
16	E"	3238	3083	0.00
16	E"	3238	3083	0.00
17	E"	1190	1133	0.00
17	E"	1190	1133	0.00
18	E"	1038	988	0.00
18	E"	1038	988	0.00
19	E"	807	768	0.00
19	E"	807	768	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	1.668	1.510
H8	-1.445	-0.834	1.510
H9	1.445	-0.834	1.510
H10	0.000	1.668	-1.510
H11	1.445	-0.834	-1.510
H12	-1.445	-0.834	-1.510

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5140	1.5140	1.5499	2.1667	2.1667	1.0823	2.3549	2.3549	2.4194	3.1981	3.1981
C2	1.5140		1.5140	2.1667	2.1667	1.5499	2.3549	1.0823	2.3549	3.1981	3.1981	2.4194
C3	1.5140	1.5140		2.1667	1.5499	2.1667	2.3549	2.3549	1.0823	3.1981	2.4194	3.1981
C4	1.5499	2.1667	2.1667		1.5140	1.5140	2.4194	3.1981	3.1981	1.0823	2.3549	2.3549
C5	2.1667	2.1667	1.5499	1.5140		1.5140	3.1981	3.1981	2.4194	2.3549	1.0823	2.3549
C6	2.1667	1.5499	2.1667	1.5140	1.5140		3.1981	2.4194	3.1981	2.3549	2.3549	1.0823
H7	1.0823	2.3549	2.3549	2.4194	3.1981	3.1981		2.8891	2.8891	3.0210	4.1801	4.1801
H8	2.3549	1.0823	2.3549	3.1981	3.1981	2.4194	2.8891		2.8891	4.1801	4.1801	3.0210
H9	2.3549	2.3549	1.0823	3.1981	2.4194	3.1981	2.8891	2.8891		4.1801	3.0210	4.1801
H10	2.4194	3.1981	3.1981	1.0823	2.3549	2.3549	3.0210	4.1801	4.1801		2.8891	2.8891
H11	3.1981	3.1981	2.4194	2.3549	1.0823	2.3549	4.1801	4.1801	3.0210	2.8891		2.8891
H12	3.1981	2.4194	3.1981	2.3549	2.3549	1.0823	4.1801	3.0210	4.1801	2.8891	2.8891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.441	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.441
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.814	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.441
C2	C3	C5	90.000	C2	C3	H9	129.441
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.814	C3	C1	C4	90.000
C3	C1	H7	129.441	C3	C2	C6	90.000
C3	C2	H8	129.441	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.814
C4	C1	H7	132.814	C4	C5	C6	60.000
C4	C5	H11	129.441	C4	C6	H12	129.441
C5	C3	H9	132.814	C5	C4	C6	60.000
C5	C4	H10	129.441	C5	C6	H12	129.441
C6	C2	H8	132.814	C6	C4	C5	60.000
C6	C4	H10	129.441	C6	C5	H11	129.441

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: M06-2X/6-31+G**

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	-0.155
2	C	-0.155
3	C	-0.155
4	C	-0.155
5	C	-0.155
6	C	-0.155
7	H	0.155
8	H	0.155
9	H	0.155
10	H	0.155
11	H	0.155
12	H	0.155

<r²>	101.293
(<r²>)^1/2	10.064

All results from a given calculation for C6H6 (Prismane)

using model chemistry: M06-2X/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Prismane)