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	hartrees
Energy at 0K	-231.779603
Energy at 298.15K	-231.786043
HF Energy	-231.779603
Nuclear repulsion energy	218.710794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3138	3119	0.00
2	A₁'	1286	1279	0.00
3	A₁'	1100	1094	0.00
4	A₁'	912	907	0.00
5	A₁"	948	942	0.00
6	A₁"	618	614	0.00
7	A₂'	942	937	0.00
8	A₂"	3131	3113	55.97
9	A₂"	1317	1310	0.20
10	A₂"	938	933	2.97
11	E'	3124	3106	29.97
11	E'	3124	3106	29.97
12	E'	1215	1208	10.66
12	E'	1215	1208	10.66
13	E'	916	911	1.82
13	E'	916	911	1.82
14	E'	821	817	3.98
14	E'	821	817	3.98
15	E'	785	781	39.98
15	E'	785	781	39.98
16	E"	3110	3092	0.00
16	E"	3110	3092	0.00
17	E"	1119	1112	0.00
17	E"	1119	1112	0.00
18	E"	982	976	0.00
18	E"	982	976	0.00
19	E"	756	752	0.00
19	E"	756	752	0.00
20	E"	651	647	0.00
20	E"	651	647	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	2.3850	2.3850	2.4461	3.2349	3.2349
C2	1.5310		1.5310	2.1877	2.1877	1.5627	2.3850	1.0987	2.3850	3.2349	3.2349	2.4461
C3	1.5310	1.5310		2.1877	1.5627	2.1877	2.3850	2.3850	1.0987	3.2349	2.4461	3.2349
C4	1.5627	2.1877	2.1877		1.5310	1.5310	2.4461	3.2349	3.2349	1.0987	2.3850	2.3850
C5	2.1877	2.1877	1.5627	1.5310		1.5310	3.2349	3.2349	2.4461	2.3850	1.0987	2.3850
C6	2.1877	1.5627	2.1877	1.5310	1.5310		3.2349	2.4461	3.2349	2.3850	2.3850	1.0987
H7	1.0987	2.3850	2.3850	2.4461	3.2349	3.2349		2.9268	2.9268	3.0563	4.2317	4.2317
H8	2.3850	1.0987	2.3850	3.2349	3.2349	2.4461	2.9268		2.9268	4.2317	4.2317	3.0563
H9	2.3850	2.3850	1.0987	3.2349	2.4461	3.2349	2.9268	2.9268		4.2317	3.0563	4.2317
H10	2.4461	3.2349	3.2349	1.0987	2.3850	2.3850	3.0563	4.2317	4.2317		2.9268	2.9268
H11	3.2349	3.2349	2.4461	2.3850	1.0987	2.3850	4.2317	4.2317	3.0563	2.9268		2.9268
H12	3.2349	2.4461	3.2349	2.3850	2.3850	1.0987	4.2317	3.0563	4.2317	2.9268	2.9268

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: PBEPBEultrafine/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>	102.953
(<r²>)^1/2	10.147

All results from a given calculation for C6H6 (Prismane)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)