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	hartrees
Energy at 0K	-231.779648
Energy at 298.15K	-231.786093
HF Energy	-231.779648
Nuclear repulsion energy	218.713311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3140	3121	0.00
2	A₁'	1287	1280	0.00
3	A₁'	1101	1094	0.00
4	A₁'	913	908	0.00
5	A₁"	948	943	0.00
6	A₁"	618	615	0.00
7	A₂'	943	937	0.00
8	A₂"	3134	3115	55.99
9	A₂"	1319	1311	0.20
10	A₂"	939	933	2.97
11	E'	3126	3108	30.00
11	E'	3126	3108	30.00
12	E'	1216	1209	10.54
12	E'	1216	1209	10.54
13	E'	918	912	1.90
13	E'	918	912	1.89
14	E'	823	818	4.30
14	E'	823	818	4.30
15	E'	786	782	39.70
15	E'	786	782	39.70
16	E"	3112	3094	0.00
16	E"	3112	3094	0.00
17	E"	1120	1113	0.00
17	E"	1120	1113	0.00
18	E"	982	977	0.00
18	E"	982	977	0.00
19	E"	758	753	0.00
19	E"	758	753	0.00
20	E"	652	648	0.00
20	E"	652	648	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.884	0.781
C2	-0.766	-0.442	0.781
C3	0.766	-0.442	0.781
C4	0.000	0.884	-0.781
C5	0.766	-0.442	-0.781
C6	-0.766	-0.442	-0.781
H7	0.000	1.690	1.528
H8	-1.463	-0.845	1.528
H9	1.463	-0.845	1.528
H10	0.000	1.690	-1.528
H11	1.463	-0.845	-1.528
H12	-1.463	-0.845	-1.528

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5310	1.5310	1.5627	2.1877	2.1877	1.0987	2.3849	2.3849	2.4461	3.2348	3.2348
C2	1.5310		1.5310	2.1877	2.1877	1.5627	2.3849	1.0987	2.3849	3.2348	3.2348	2.4461
C3	1.5310	1.5310		2.1877	1.5627	2.1877	2.3849	2.3849	1.0987	3.2348	2.4461	3.2348
C4	1.5627	2.1877	2.1877		1.5310	1.5310	2.4461	3.2348	3.2348	1.0987	2.3849	2.3849
C5	2.1877	2.1877	1.5627	1.5310		1.5310	3.2348	3.2348	2.4461	2.3849	1.0987	2.3849
C6	2.1877	1.5627	2.1877	1.5310	1.5310		3.2348	2.4461	3.2348	2.3849	2.3849	1.0987
H7	1.0987	2.3849	2.3849	2.4461	3.2348	3.2348		2.9267	2.9267	3.0563	4.2316	4.2316
H8	2.3849	1.0987	2.3849	3.2348	3.2348	2.4461	2.9267		2.9267	4.2316	4.2316	3.0563
H9	2.3849	2.3849	1.0987	3.2348	2.4461	3.2348	2.9267	2.9267		4.2316	3.0563	4.2316
H10	2.4461	3.2348	3.2348	1.0987	2.3849	2.3849	3.0563	4.2316	4.2316		2.9267	2.9267
H11	3.2348	3.2348	2.4461	2.3849	1.0987	2.3849	4.2316	4.2316	3.0563	2.9267		2.9267
H12	3.2348	2.4461	3.2348	2.3849	2.3849	1.0987	4.2316	3.0563	4.2316	2.9267	2.9267

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.434	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.434
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.823	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.434
C2	C3	C5	90.000	C2	C3	H9	129.434
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.823	C3	C1	C4	90.000
C3	C1	H7	129.434	C3	C2	C6	90.000
C3	C2	H8	129.434	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.823
C4	C1	H7	132.823	C4	C5	C6	60.000
C4	C5	H11	129.434	C4	C6	H12	129.434
C5	C3	H9	132.823	C5	C4	C6	60.000
C5	C4	H10	129.434	C5	C6	H12	129.434
C6	C2	H8	132.823	C6	C4	C5	60.000
C6	C4	H10	129.434	C6	C5	H11	129.434

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: PBEPBE/cc-pVDZ

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	0.034
2	C	0.034
3	C	0.034
4	C	0.034
5	C	0.034
6	C	0.034
7	H	-0.034
8	H	-0.034
9	H	-0.034
10	H	-0.034
11	H	-0.034
12	H	-0.034

<r²>	102.951
(<r²>)^1/2	10.146

All results from a given calculation for C6H6 (Prismane)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)