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	hartrees
Energy at 0K	-232.099487
Energy at 298.15K	-232.106084
HF Energy	-232.099487
Nuclear repulsion energy	219.994039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3200	3093	0.00
2	A₁'	1306	1262	0.00
3	A₁'	1119	1082	0.00
4	A₁'	943	911	0.00
5	A₁"	992	958	0.00
6	A₁"	647	625	0.00
7	A₂'	992	958	0.00
8	A₂"	3192	3084	77.02
9	A₂"	1351	1305	0.02
10	A₂"	973	940	2.87
11	E'	3185	3078	43.66
11	E'	3185	3078	43.66
12	E'	1263	1220	11.26
12	E'	1263	1220	11.26
13	E'	934	903	0.69
13	E'	934	903	0.69
14	E'	842	814	0.14
14	E'	842	814	0.14
15	E'	814	786	56.07
15	E'	814	786	56.07
16	E"	3173	3066	0.00
16	E"	3173	3066	0.00
17	E"	1172	1133	0.00
17	E"	1172	1133	0.00
18	E"	1016	982	0.00
18	E"	1016	982	0.00
19	E"	776	750	0.00
19	E"	776	750	0.00
20	E"	688	665	0.00
20	E"	688	665	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.879	0.780
C2	-0.761	-0.439	0.780
C3	0.761	-0.439	0.780
C4	0.000	0.879	-0.780
C5	0.761	-0.439	-0.780
C6	-0.761	-0.439	-0.780
H7	0.000	1.674	1.515
H8	-1.450	-0.837	1.515
H9	1.450	-0.837	1.515
H10	0.000	1.674	-1.515
H11	1.450	-0.837	-1.515
H12	-1.450	-0.837	-1.515

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5223	1.5223	1.5590	2.1790	2.1790	1.0831	2.3638	2.3638	2.4282	3.2110	3.2110
C2	1.5223		1.5223	2.1790	2.1790	1.5590	2.3638	1.0831	2.3638	3.2110	3.2110	2.4282
C3	1.5223	1.5223		2.1790	1.5590	2.1790	2.3638	2.3638	1.0831	3.2110	2.4282	3.2110
C4	1.5590	2.1790	2.1790		1.5223	1.5223	2.4282	3.2110	3.2110	1.0831	2.3638	2.3638
C5	2.1790	2.1790	1.5590	1.5223		1.5223	3.2110	3.2110	2.4282	2.3638	1.0831	2.3638
C6	2.1790	1.5590	2.1790	1.5223	1.5223		3.2110	2.4282	3.2110	2.3638	2.3638	1.0831
H7	1.0831	2.3638	2.3638	2.4282	3.2110	3.2110		2.8998	2.8998	3.0296	4.1937	4.1937
H8	2.3638	1.0831	2.3638	3.2110	3.2110	2.4282	2.8998		2.8998	4.1937	4.1937	3.0296
H9	2.3638	2.3638	1.0831	3.2110	2.4282	3.2110	2.8998	2.8998		4.1937	3.0296	4.1937
H10	2.4282	3.2110	3.2110	1.0831	2.3638	2.3638	3.0296	4.1937	4.1937		2.8998	2.8998
H11	3.2110	3.2110	2.4282	2.3638	1.0831	2.3638	4.1937	4.1937	3.0296	2.8998		2.8998
H12	3.2110	2.4282	3.2110	2.3638	2.3638	1.0831	4.1937	3.0296	4.1937	2.8998	2.8998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.487	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.487
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.754	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.487
C2	C3	C5	90.000	C2	C3	H9	129.487
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.754	C3	C1	C4	90.000
C3	C1	H7	129.487	C3	C2	C6	90.000
C3	C2	H8	129.487	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.754
C4	C1	H7	132.754	C4	C5	C6	60.000
C4	C5	H11	129.487	C4	C6	H12	129.487
C5	C3	H9	132.754	C5	C4	C6	60.000
C5	C4	H10	129.487	C5	C6	H12	129.487
C6	C2	H8	132.754	C6	C4	C5	60.000
C6	C4	H10	129.487	C6	C5	H11	129.487

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B3LYP/6-311G*

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	-0.181
2	C	-0.181
3	C	-0.181
4	C	-0.181
5	C	-0.181
6	C	-0.181
7	H	0.181
8	H	0.181
9	H	0.181
10	H	0.181
11	H	0.181
12	H	0.181

<r²>	102.010
(<r²>)^1/2	10.100

All results from a given calculation for C6H6 (Prismane)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₆H₆ (Prismane)