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	hartrees
Energy at 0K	-230.651194
Energy at 298.15K	-230.657611
HF Energy	-230.651194
Nuclear repulsion energy	215.292421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3183	3163	0.00
2	A₁'	1200	1192	0.00
3	A₁'	1068	1061	0.00
4	A₁'	916	910	0.00
5	A₁"	1003	996	0.00
6	A₁"	619	615	0.00
7	A₂'	995	989	0.00
8	A₂"	3168	3148	55.12
9	A₂"	1241	1233	0.25
10	A₂"	930	924	3.08
11	E'	3159	3138	25.25
11	E'	3159	3138	25.25
12	E'	1206	1198	14.75
12	E'	1206	1198	14.76
13	E'	897	892	5.22
13	E'	897	892	5.23
14	E'	797	792	0.65
14	E'	797	792	0.65
15	E'	781	776	47.66
15	E'	781	776	47.65
16	E"	3147	3127	0.00
16	E"	3147	3127	0.00
17	E"	1142	1134	0.00
17	E"	1142	1134	0.00
18	E"	985	979	0.00
18	E"	985	979	0.00
19	E"	741	736	0.00
19	E"	741	736	0.00
20	E"	692	687	0.00
20	E"	692	687	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.903	0.796
C2	-0.782	-0.452	0.796
C3	0.782	-0.452	0.796
C4	0.000	0.903	-0.796
C5	0.782	-0.452	-0.796
C6	-0.782	-0.452	-0.796
H7	0.000	1.710	1.522
H8	-1.481	-0.855	1.522
H9	1.481	-0.855	1.522
H10	0.000	1.710	-1.522
H11	1.481	-0.855	-1.522
H12	-1.481	-0.855	-1.522

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5647	1.5647	1.5919	2.2321	2.2321	1.0852	2.4106	2.4106	2.4545	3.2647	3.2647
C2	1.5647		1.5647	2.2321	2.2321	1.5919	2.4106	1.0852	2.4106	3.2647	3.2647	2.4545
C3	1.5647	1.5647		2.2321	1.5919	2.2321	2.4106	2.4106	1.0852	3.2647	2.4545	3.2647
C4	1.5919	2.2321	2.2321		1.5647	1.5647	2.4545	3.2647	3.2647	1.0852	2.4106	2.4106
C5	2.2321	2.2321	1.5919	1.5647		1.5647	3.2647	3.2647	2.4545	2.4106	1.0852	2.4106
C6	2.2321	1.5919	2.2321	1.5647	1.5647		3.2647	2.4545	3.2647	2.4106	2.4106	1.0852
H7	1.0852	2.4106	2.4106	2.4545	3.2647	3.2647		2.9612	2.9612	3.0447	4.2472	4.2472
H8	2.4106	1.0852	2.4106	3.2647	3.2647	2.4545	2.9612		2.9612	4.2472	4.2472	3.0447
H9	2.4106	2.4106	1.0852	3.2647	2.4545	3.2647	2.9612	2.9612		4.2472	3.0447	4.2472
H10	2.4545	3.2647	3.2647	1.0852	2.4106	2.4106	3.0447	4.2472	4.2472		2.9612	2.9612
H11	3.2647	3.2647	2.4545	2.4106	1.0852	2.4106	4.2472	4.2472	3.0447	2.9612		2.9612
H12	3.2647	2.4545	3.2647	2.4106	2.4106	1.0852	4.2472	3.0447	4.2472	2.9612	2.9612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	130.047	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	130.047
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.017	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	130.047
C2	C3	C5	90.000	C2	C3	H9	130.047
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.017	C3	C1	C4	90.000
C3	C1	H7	130.047	C3	C2	C6	90.000
C3	C2	H8	130.047	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.017
C4	C1	H7	132.017	C4	C5	C6	60.000
C4	C5	H11	130.047	C4	C6	H12	130.047
C5	C3	H9	132.017	C5	C4	C6	60.000
C5	C4	H10	130.047	C5	C6	H12	130.047
C6	C2	H8	132.017	C6	C4	C5	60.000
C6	C4	H10	130.047	C6	C5	H11	130.047

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: BLYP/3-21G*

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	-0.133
2	C	-0.133
3	C	-0.133
4	C	-0.133
5	C	-0.133
6	C	-0.133
7	H	0.133
8	H	0.133
9	H	0.133
10	H	0.133
11	H	0.133
12	H	0.133

<r²>	105.236
(<r²>)^1/2	10.258

All results from a given calculation for C6H6 (Prismane)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for C₆H₆ (Prismane)