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	hartrees
Energy at 0K	-232.071051
Energy at 298.15K	-232.077748
HF Energy	-232.071051
Nuclear repulsion energy	221.185178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3244	3099	0.00
2	A₁'	1324	1265	0.00
3	A₁'	1139	1088	0.00
4	A₁'	964	921	0.00
5	A₁"	1019	973	0.00
6	A₁"	651	622	0.00
7	A₂'	1020	975	0.00
8	A₂"	3235	3090	34.60
9	A₂"	1372	1311	0.15
10	A₂"	987	942	3.53
11	E'	3229	3085	19.15
11	E'	3229	3085	19.18
12	E'	1284	1227	12.86
12	E'	1284	1227	12.87
13	E'	955	913	1.41
13	E'	955	913	1.40
14	E'	869	830	0.63
14	E'	869	830	0.63
15	E'	828	791	55.78
15	E'	828	791	55.68
16	E"	3218	3073	0.00
16	E"	3218	3073	0.00
17	E"	1195	1142	0.00
17	E"	1195	1142	0.00
18	E"	1031	985	0.00
18	E"	1031	985	0.00
19	E"	789	753	0.00
19	E"	789	753	0.00
20	E"	699	668	0.00
20	E"	699	668	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	1.666	1.507
H8	-1.443	-0.833	1.507
H9	1.443	-0.833	1.507
H10	0.000	1.666	-1.507
H11	1.443	-0.833	-1.507
H12	-1.443	-0.833	-1.507

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5139	1.5139	1.5501	2.1667	2.1667	1.0786	2.3523	2.3523	2.4156	3.1945	3.1945
C2	1.5139		1.5139	2.1667	2.1667	1.5501	2.3523	1.0786	2.3523	3.1945	3.1945	2.4156
C3	1.5139	1.5139		2.1667	1.5501	2.1667	2.3523	2.3523	1.0786	3.1945	2.4156	3.1945
C4	1.5501	2.1667	2.1667		1.5139	1.5139	2.4156	3.1945	3.1945	1.0786	2.3523	2.3523
C5	2.1667	2.1667	1.5501	1.5139		1.5139	3.1945	3.1945	2.4156	2.3523	1.0786	2.3523
C6	2.1667	1.5501	2.1667	1.5139	1.5139		3.1945	2.4156	3.1945	2.3523	2.3523	1.0786
H7	1.0786	2.3523	2.3523	2.4156	3.1945	3.1945		2.8864	2.8864	3.0137	4.1730	4.1730
H8	2.3523	1.0786	2.3523	3.1945	3.1945	2.4156	2.8864		2.8864	4.1730	4.1730	3.0137
H9	2.3523	2.3523	1.0786	3.1945	2.4156	3.1945	2.8864	2.8864		4.1730	3.0137	4.1730
H10	2.4156	3.1945	3.1945	1.0786	2.3523	2.3523	3.0137	4.1730	4.1730		2.8864	2.8864
H11	3.1945	3.1945	2.4156	2.3523	1.0786	2.3523	4.1730	4.1730	3.0137	2.8864		2.8864
H12	3.1945	2.4156	3.1945	2.3523	2.3523	1.0786	4.1730	3.0137	4.1730	2.8864	2.8864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.510	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.510
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.723	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.510
C2	C3	C5	90.000	C2	C3	H9	129.510
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.723	C3	C1	C4	90.000
C3	C1	H7	129.510	C3	C2	C6	90.000
C3	C2	H8	129.510	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.723
C4	C1	H7	132.723	C4	C5	C6	60.000
C4	C5	H11	129.510	C4	C6	H12	129.510
C5	C3	H9	132.723	C5	C4	C6	60.000
C5	C4	H10	129.510	C5	C6	H12	129.510
C6	C2	H8	132.723	C6	C4	C5	60.000
C6	C4	H10	129.510	C6	C5	H11	129.510

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: wB97X-D/Def2TZVPP

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	-0.106
2	C	-0.106
3	C	-0.106
4	C	-0.106
5	C	-0.106
6	C	-0.106
7	H	0.106
8	H	0.106
9	H	0.106
10	H	0.106
11	H	0.106
12	H	0.106

<r²>	100.946
(<r²>)^1/2	10.047

All results from a given calculation for C6H6 (Prismane)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₆ (Prismane)