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	hartrees
Energy at 0K	-231.761501
Energy at 298.15K	-231.767972
HF Energy	-231.761501
Nuclear repulsion energy	219.294211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3152	3100	0.00
2	A₁'	1294	1272	0.00
3	A₁'	1106	1088	0.00
4	A₁'	934	919	0.00
5	A₁"	965	949	0.00
6	A₁"	627	616	0.00
7	A₂'	956	940	0.00
8	A₂"	3147	3095	65.30
9	A₂"	1332	1310	0.50
10	A₂"	959	943	2.09
11	E'	3140	3088	36.46
11	E'	3140	3088	36.46
12	E'	1240	1219	10.15
12	E'	1240	1219	10.15
13	E'	927	912	0.55
13	E'	927	912	0.55
14	E'	838	824	1.32
14	E'	838	824	1.32
15	E'	803	790	43.64
15	E'	803	790	43.64
16	E"	3126	3075	0.00
16	E"	3126	3075	0.00
17	E"	1146	1127	0.00
17	E"	1146	1127	0.00
18	E"	992	976	0.00
18	E"	992	976	0.00
19	E"	768	755	0.00
19	E"	768	755	0.00
20	E"	662	651	0.00
20	E"	662	651	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.882	0.780
C2	-0.764	-0.441	0.780
C3	0.764	-0.441	0.780
C4	0.000	0.882	-0.780
C5	0.764	-0.441	-0.780
C6	-0.764	-0.441	-0.780
H7	0.000	1.684	1.522
H8	-1.459	-0.842	1.522
H9	1.459	-0.842	1.522
H10	0.000	1.684	-1.522
H11	1.459	-0.842	-1.522
H12	-1.459	-0.842	-1.522

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5270	1.5270	1.5600	2.1830	2.1830	1.0932	2.3770	2.3770	2.4380	3.2247	3.2247
C2	1.5270		1.5270	2.1830	2.1830	1.5600	2.3770	1.0932	2.3770	3.2247	3.2247	2.4380
C3	1.5270	1.5270		2.1830	1.5600	2.1830	2.3770	2.3770	1.0932	3.2247	2.4380	3.2247
C4	1.5600	2.1830	2.1830		1.5270	1.5270	2.4380	3.2247	3.2247	1.0932	2.3770	2.3770
C5	2.1830	2.1830	1.5600	1.5270		1.5270	3.2247	3.2247	2.4380	2.3770	1.0932	2.3770
C6	2.1830	1.5600	2.1830	1.5270	1.5270		3.2247	2.4380	3.2247	2.3770	2.3770	1.0932
H7	1.0932	2.3770	2.3770	2.4380	3.2247	3.2247		2.9176	2.9176	3.0439	4.2163	4.2163
H8	2.3770	1.0932	2.3770	3.2247	3.2247	2.4380	2.9176		2.9176	4.2163	4.2163	3.0439
H9	2.3770	2.3770	1.0932	3.2247	2.4380	3.2247	2.9176	2.9176		4.2163	3.0439	4.2163
H10	2.4380	3.2247	3.2247	1.0932	2.3770	2.3770	3.0439	4.2163	4.2163		2.9176	2.9176
H11	3.2247	3.2247	2.4380	2.3770	1.0932	2.3770	4.2163	4.2163	3.0439	2.9176		2.9176
H12	3.2247	2.4380	3.2247	2.3770	2.3770	1.0932	4.2163	3.0439	4.2163	2.9176	2.9176

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	132.743	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	132.743	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	132.743
C4	C1	H7	132.743	C4	C5	C6	60.000
C4	C5	H11	129.495	C4	C6	H12	129.495
C5	C3	H9	132.743	C5	C4	C6	60.000
C5	C4	H10	129.495	C5	C6	H12	129.495
C6	C2	H8	132.743	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: PBEPBEultrafine/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	-0.134
2	C	-0.134
3	C	-0.134
4	C	-0.134
5	C	-0.134
6	C	-0.134
7	H	0.134
8	H	0.134
9	H	0.134
10	H	0.134
11	H	0.134
12	H	0.134

<r²>	102.137
(<r²>)^1/2	10.106

All results from a given calculation for C6H6 (Prismane)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Prismane)