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	hartrees
Energy at 0K	-231.971409
Energy at 298.15K	-231.978158
HF Energy	-231.971409
Nuclear repulsion energy	221.253329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3267	3105	0.00
2	A₁'	1364	1296	0.00
3	A₁'	1148	1091	0.00
4	A₁'	971	922	0.00
5	A₁"	1026	975	0.00
6	A₁"	651	619	0.00
7	A₂'	1024	973	0.00
8	A₂"	3260	3098	33.97
9	A₂"	1410	1340	0.22
10	A₂"	997	948	1.79
11	E'	3254	3093	16.51
11	E'	3254	3093	16.40
12	E'	1298	1233	10.61
12	E'	1298	1233	10.63
13	E'	993	944	1.10
13	E'	993	944	1.13
14	E'	882	838	0.58
14	E'	882	838	0.58
15	E'	851	809	46.95
15	E'	851	809	46.88
16	E"	3243	3082	0.00
16	E"	3243	3082	0.00
17	E"	1196	1136	0.00
17	E"	1196	1136	0.00
18	E"	1047	995	0.00
18	E"	1047	995	0.00
19	E"	816	776	0.00
19	E"	816	776	0.00
20	E"	700	665	0.00
20	E"	700	665	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.873	0.775
C2	-0.756	-0.437	0.775
C3	0.756	-0.437	0.775
C4	0.000	0.873	-0.775
C5	0.756	-0.437	-0.775
C6	-0.756	-0.437	-0.775
H7	0.000	1.667	1.510
H8	-1.443	-0.833	1.510
H9	1.443	-0.833	1.510
H10	0.000	1.667	-1.510
H11	1.443	-0.833	-1.510
H12	-1.443	-0.833	-1.510

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5124	1.5124	1.5490	2.1649	2.1649	1.0819	2.3530	2.3530	2.4182	3.1960	3.1960
C2	1.5124		1.5124	2.1649	2.1649	1.5490	2.3530	1.0819	2.3530	3.1960	3.1960	2.4182
C3	1.5124	1.5124		2.1649	1.5490	2.1649	2.3530	2.3530	1.0819	3.1960	2.4182	3.1960
C4	1.5490	2.1649	2.1649		1.5124	1.5124	2.4182	3.1960	3.1960	1.0819	2.3530	2.3530
C5	2.1649	2.1649	1.5490	1.5124		1.5124	3.1960	3.1960	2.4182	2.3530	1.0819	2.3530
C6	2.1649	1.5490	2.1649	1.5124	1.5124		3.1960	2.4182	3.1960	2.3530	2.3530	1.0819
H7	1.0819	2.3530	2.3530	2.4182	3.1960	3.1960		2.8869	2.8869	3.0196	4.1776	4.1776
H8	2.3530	1.0819	2.3530	3.1960	3.1960	2.4182	2.8869		2.8869	4.1776	4.1776	3.0196
H9	2.3530	2.3530	1.0819	3.1960	2.4182	3.1960	2.8869	2.8869		4.1776	3.0196	4.1776
H10	2.4182	3.1960	3.1960	1.0819	2.3530	2.3530	3.0196	4.1776	4.1776		2.8869	2.8869
H11	3.1960	3.1960	2.4182	2.3530	1.0819	2.3530	4.1776	4.1776	3.0196	2.8869		2.8869
H12	3.1960	2.4182	3.1960	2.3530	2.3530	1.0819	4.1776	3.0196	4.1776	2.8869	2.8869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.438	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.438
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.818	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.438
C2	C3	C5	90.000	C2	C3	H9	129.438
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.818	C3	C1	C4	90.000
C3	C1	H7	129.438	C3	C2	C6	90.000
C3	C2	H8	129.438	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.818
C4	C1	H7	132.818	C4	C5	C6	60.000
C4	C5	H11	129.438	C4	C6	H12	129.438
C5	C3	H9	132.818	C5	C4	C6	60.000
C5	C4	H10	129.438	C5	C6	H12	129.438
C6	C2	H8	132.818	C6	C4	C5	60.000
C6	C4	H10	129.438	C6	C5	H11	129.438

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: M06-2X/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	-0.119
2	C	-0.119
3	C	-0.119
4	C	-0.119
5	C	-0.119
6	C	-0.119
7	H	0.119
8	H	0.119
9	H	0.119
10	H	0.119
11	H	0.119
12	H	0.119

<r²>	100.729
(<r²>)^1/2	10.036

All results from a given calculation for C6H6 (Prismane)

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

States and conformations

All results from a given calculation for C₆H₆ (Prismane)