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	hartrees
Energy at 0K	-232.030115
Energy at 298.15K	-232.036789
HF Energy	-232.030115
Nuclear repulsion energy	220.717246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3231	3231	0.00
2	A₁'	1331	1331	0.00
3	A₁'	1141	1141	0.00
4	A₁'	961	961	0.00
5	A₁"	1006	1006	0.00
6	A₁"	650	650	0.00
7	A₂'	1009	1009	0.00
8	A₂"	3221	3221	59.90
9	A₂"	1378	1378	0.04
10	A₂"	982	982	3.43
11	E'	3215	3215	33.77
11	E'	3215	3215	33.80
12	E'	1287	1287	12.82
12	E'	1287	1287	12.81
13	E'	959	959	1.14
13	E'	959	959	1.15
14	E'	867	867	1.61
14	E'	867	867	1.60
15	E'	826	826	59.65
15	E'	826	826	59.83
16	E"	3203	3203	0.00
16	E"	3203	3203	0.00
17	E"	1189	1189	0.00
17	E"	1189	1189	0.00
18	E"	1029	1029	0.00
18	E"	1029	1029	0.00
19	E"	791	791	0.00
19	E"	791	791	0.00
20	E"	692	692	0.00
20	E"	692	692	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.876	0.776
C2	-0.759	-0.438	0.776
C3	0.759	-0.438	0.776
C4	0.000	0.876	-0.776
C5	0.759	-0.438	-0.776
C6	-0.759	-0.438	-0.776
H7	0.000	1.671	1.511
H8	-1.447	-0.835	1.511
H9	1.447	-0.835	1.511
H10	0.000	1.671	-1.511
H11	1.447	-0.835	-1.511
H12	-1.447	-0.835	-1.511

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5174	1.5174	1.5522	2.1707	2.1707	1.0821	2.3584	2.3584	2.4208	3.2018	3.2018
C2	1.5174		1.5174	2.1707	2.1707	1.5522	2.3584	1.0821	2.3584	3.2018	3.2018	2.4208
C3	1.5174	1.5174		2.1707	1.5522	2.1707	2.3584	2.3584	1.0821	3.2018	2.4208	3.2018
C4	1.5522	2.1707	2.1707		1.5174	1.5174	2.4208	3.2018	3.2018	1.0821	2.3584	2.3584
C5	2.1707	2.1707	1.5522	1.5174		1.5174	3.2018	3.2018	2.4208	2.3584	1.0821	2.3584
C6	2.1707	1.5522	2.1707	1.5174	1.5174		3.2018	2.4208	3.2018	2.3584	2.3584	1.0821
H7	1.0821	2.3584	2.3584	2.4208	3.2018	3.2018		2.8938	2.8938	3.0211	4.1835	4.1835
H8	2.3584	1.0821	2.3584	3.2018	3.2018	2.4208	2.8938		2.8939	4.1835	4.1835	3.0211
H9	2.3584	2.3584	1.0821	3.2018	2.4208	3.2018	2.8938	2.8939		4.1835	3.0211	4.1835
H10	2.4208	3.2018	3.2018	1.0821	2.3584	2.3584	3.0211	4.1835	4.1835		2.8938	2.8938
H11	3.2018	3.2018	2.4208	2.3584	1.0821	2.3584	4.1835	4.1835	3.0211	2.8938		2.8939
H12	3.2018	2.4208	3.2018	2.3584	2.3584	1.0821	4.1835	3.0211	4.1835	2.8938	2.8939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.495	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.495
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.744	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.495
C2	C3	C5	90.000	C2	C3	H9	129.495
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.744	C3	C1	C4	90.000
C3	C1	H7	129.495	C3	C2	C6	90.000
C3	C2	H8	129.495	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.744
C4	C1	H7	132.744	C4	C5	C6	60.000
C4	C5	H11	129.495	C4	C6	H12	129.495
C5	C3	H9	132.744	C5	C4	C6	60.000
C5	C4	H10	129.495	C5	C6	H12	129.495
C6	C2	H8	132.744	C6	C4	C5	60.000
C6	C4	H10	129.495	C6	C5	H11	129.495

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: wB97X-D/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	-0.194
2	C	-0.194
3	C	-0.194
4	C	-0.194
5	C	-0.194
6	C	-0.194
7	H	0.194
8	H	0.194
9	H	0.194
10	H	0.194
11	H	0.194
12	H	0.194

<r²>	101.248
(<r²>)^1/2	10.062

All results from a given calculation for C6H6 (Prismane)

using model chemistry: wB97X-D/6-311G*

States and conformations

All results from a given calculation for C₆H₆ (Prismane)