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	hartrees
Energy at 0K	-232.073091
Energy at 298.15K	-232.079707
HF Energy	-232.073091
Nuclear repulsion energy	219.859428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3218	3102	0.00
2	A₁'	1306	1259	0.00
3	A₁'	1119	1079	0.00
4	A₁'	949	915	0.00
5	A₁"	1004	968	0.00
6	A₁"	644	621	0.00
7	A₂'	1001	965	0.00
8	A₂"	3209	3095	56.17
9	A₂"	1353	1304	0.24
10	A₂"	980	945	3.04
11	E'	3203	3089	32.54
11	E'	3203	3089	32.54
12	E'	1268	1222	13.03
12	E'	1268	1222	13.02
13	E'	935	901	1.02
13	E'	935	901	1.02
14	E'	849	818	0.04
14	E'	849	818	0.04
15	E'	820	790	61.63
15	E'	820	790	61.62
16	E"	3191	3077	0.00
16	E"	3191	3077	0.00
17	E"	1183	1141	0.00
17	E"	1183	1141	0.00
18	E"	1016	979	0.00
18	E"	1016	979	0.00
19	E"	773	745	0.00
19	E"	773	745	0.00
20	E"	695	670	0.00
20	E"	695	670	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.880	0.780
C2	-0.762	-0.440	0.780
C3	0.762	-0.440	0.780
C4	0.000	0.880	-0.780
C5	0.762	-0.440	-0.780
C6	-0.762	-0.440	-0.780
H7	0.000	1.677	1.514
H8	-1.452	-0.838	1.514
H9	1.452	-0.838	1.514
H10	0.000	1.677	-1.514
H11	1.452	-0.838	-1.514
H12	-1.452	-0.838	-1.514

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5236	1.5236	1.5592	2.1800	2.1800	1.0842	2.3665	2.3665	2.4285	3.2129	3.2129
C2	1.5236		1.5236	2.1800	2.1800	1.5592	2.3665	1.0842	2.3665	3.2129	3.2129	2.4285
C3	1.5236	1.5236		2.1800	1.5592	2.1800	2.3665	2.3665	1.0842	3.2129	2.4285	3.2129
C4	1.5592	2.1800	2.1800		1.5236	1.5236	2.4285	3.2129	3.2129	1.0842	2.3665	2.3665
C5	2.1800	2.1800	1.5592	1.5236		1.5236	3.2129	3.2129	2.4285	2.3665	1.0842	2.3665
C6	2.1800	1.5592	2.1800	1.5236	1.5236		3.2129	2.4285	3.2129	2.3665	2.3665	1.0842
H7	1.0842	2.3665	2.3665	2.4285	3.2129	3.2129		2.9044	2.9044	3.0286	4.1962	4.1962
H8	2.3665	1.0842	2.3665	3.2129	3.2129	2.4285	2.9044		2.9044	4.1962	4.1962	3.0286
H9	2.3665	2.3665	1.0842	3.2129	2.4285	3.2129	2.9044	2.9044		4.1962	3.0286	4.1962
H10	2.4285	3.2129	3.2129	1.0842	2.3665	2.3665	3.0286	4.1962	4.1962		2.9044	2.9044
H11	3.2129	3.2129	2.4285	2.3665	1.0842	2.3665	4.1962	4.1962	3.0286	2.9044		2.9044
H12	3.2129	2.4285	3.2129	2.3665	2.3665	1.0842	4.1962	3.0286	4.1962	2.9044	2.9044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.557	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.557
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.662	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.557
C2	C3	C5	90.000	C2	C3	H9	129.557
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.662	C3	C1	C4	90.000
C3	C1	H7	129.557	C3	C2	C6	90.000
C3	C2	H8	129.557	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.662
C4	C1	H7	132.662	C4	C5	C6	60.000
C4	C5	H11	129.557	C4	C6	H12	129.557
C5	C3	H9	132.662	C5	C4	C6	60.000
C5	C4	H10	129.557	C5	C6	H12	129.557
C6	C2	H8	132.662	C6	C4	C5	60.000
C6	C4	H10	129.557	C6	C5	H11	129.557

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B3LYP/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	-0.120
2	C	-0.120
3	C	-0.120
4	C	-0.120
5	C	-0.120
6	C	-0.120
7	H	0.120
8	H	0.120
9	H	0.120
10	H	0.120
11	H	0.120
12	H	0.120

<r²>	102.278
(<r²>)^1/2	10.113

All results from a given calculation for C6H6 (Prismane)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Prismane)