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	hartrees
Energy at 0K	-231.830907
Energy at 298.15K	-231.837356
HF Energy	-231.830907
Nuclear repulsion energy	219.511269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3142	3106	0.00
2	A₁'	1271	1256	0.00
3	A₁'	1094	1081	0.00
4	A₁'	923	913	0.00
5	A₁"	952	941	0.00
6	A₁"	623	616	0.00
7	A₂'	953	942	0.00
8	A₂"	3136	3100	51.37
9	A₂"	1306	1291	0.00
10	A₂"	948	937	3.06
11	E'	3129	3094	28.41
11	E'	3129	3094	28.41
12	E'	1217	1203	14.01
12	E'	1217	1203	14.01
13	E'	906	896	1.74
13	E'	906	896	1.74
14	E'	826	816	0.19
14	E'	826	816	0.19
15	E'	791	782	55.70
15	E'	791	782	55.70
16	E"	3116	3081	0.00
16	E"	3116	3081	0.00
17	E"	1133	1120	0.00
17	E"	1133	1120	0.00
18	E"	975	964	0.00
18	E"	975	964	0.00
19	E"	752	743	0.00
19	E"	752	743	0.00
20	E"	650	642	0.00
20	E"	650	642	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.881	0.780
C2	-0.763	-0.440	0.780
C3	0.763	-0.440	0.780
C4	0.000	0.881	-0.780
C5	0.763	-0.440	-0.780
C6	-0.763	-0.440	-0.780
H7	0.000	1.680	1.520
H8	-1.455	-0.840	1.520
H9	1.455	-0.840	1.520
H10	0.000	1.680	-1.520
H11	1.455	-0.840	-1.520
H12	-1.455	-0.840	-1.520

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5257	1.5257	1.5601	2.1821	2.1821	1.0890	2.3718	2.3718	2.4349	3.2200	3.2200
C2	1.5257		1.5257	2.1821	2.1821	1.5601	2.3718	1.0890	2.3718	3.2200	3.2200	2.4349
C3	1.5257	1.5257		2.1821	1.5601	2.1821	2.3718	2.3718	1.0890	3.2200	2.4349	3.2200
C4	1.5601	2.1821	2.1821		1.5257	1.5257	2.4349	3.2200	3.2200	1.0890	2.3718	2.3718
C5	2.1821	2.1821	1.5601	1.5257		1.5257	3.2200	3.2200	2.4349	2.3718	1.0890	2.3718
C6	2.1821	1.5601	2.1821	1.5257	1.5257		3.2200	2.4349	3.2200	2.3718	2.3718	1.0890
H7	1.0890	2.3718	2.3718	2.4349	3.2200	3.2200		2.9096	2.9096	3.0402	4.2081	4.2081
H8	2.3718	1.0890	2.3718	3.2200	3.2200	2.4349	2.9096		2.9096	4.2081	4.2081	3.0402
H9	2.3718	2.3718	1.0890	3.2200	2.4349	3.2200	2.9096	2.9096		4.2081	3.0402	4.2081
H10	2.4349	3.2200	3.2200	1.0890	2.3718	2.3718	3.0402	4.2081	4.2081		2.9096	2.9096
H11	3.2200	3.2200	2.4349	2.3718	1.0890	2.3718	4.2081	4.2081	3.0402	2.9096		2.9096
H12	3.2200	2.4349	3.2200	2.3718	2.3718	1.0890	4.2081	3.0402	4.2081	2.9096	2.9096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.447	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.447
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.806	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.447
C2	C3	C5	90.000	C2	C3	H9	129.447
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.806	C3	C1	C4	90.000
C3	C1	H7	129.447	C3	C2	C6	90.000
C3	C2	H8	129.447	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.806
C4	C1	H7	132.806	C4	C5	C6	60.000
C4	C5	H11	129.447	C4	C6	H12	129.447
C5	C3	H9	132.806	C5	C4	C6	60.000
C5	C4	H10	129.447	C5	C6	H12	129.447
C6	C2	H8	132.806	C6	C4	C5	60.000
C6	C4	H10	129.447	C6	C5	H11	129.447

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: PBEPBEultrafine/TZVP

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>	102.450
(<r²>)^1/2	10.122

All results from a given calculation for C6H6 (Prismane)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Prismane)