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	hartrees
Energy at 0K	-231.780652
Energy at 298.15K	-231.787158
HF Energy	-231.780652
Nuclear repulsion energy	219.303274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3151	3119	0.00
2	A₁'	1281	1268	0.00
3	A₁'	1101	1090	0.00
4	A₁'	930	921	0.00
5	A₁"	964	954	0.00
6	A₁"	627	620	0.00
7	A₂'	955	945	0.00
8	A₂"	3145	3113	55.13
9	A₂"	1320	1306	0.14
10	A₂"	954	944	2.28
11	E'	3138	3105	31.06
11	E'	3138	3105	31.07
12	E'	1228	1215	8.53
12	E'	1228	1215	8.53
13	E'	922	913	0.68
13	E'	922	913	0.68
14	E'	836	828	1.60
14	E'	836	828	1.61
15	E'	804	796	38.16
15	E'	804	796	38.16
16	E"	3124	3092	0.00
16	E"	3124	3092	0.00
17	E"	1135	1123	0.00
17	E"	1135	1123	0.00
18	E"	992	982	0.00
18	E"	992	982	0.00
19	E"	769	761	0.00
19	E"	769	761	0.00
20	E"	669	662	0.00
20	E"	669	662	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	1.683	1.520
H8	-1.457	-0.841	1.520
H9	1.457	-0.841	1.520
H10	0.000	1.683	-1.520
H11	1.457	-0.841	-1.520
H12	-1.457	-0.841	-1.520

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5277	1.5277	1.5607	2.1840	2.1840	1.0900	2.3750	2.3750	2.4358	3.2226	3.2226
C2	1.5277		1.5277	2.1840	2.1840	1.5607	2.3750	1.0900	2.3750	3.2226	3.2226	2.4358
C3	1.5277	1.5277		2.1840	1.5607	2.1840	2.3750	2.3750	1.0900	3.2226	2.4358	3.2226
C4	1.5607	2.1840	2.1840		1.5277	1.5277	2.4358	3.2226	3.2226	1.0900	2.3750	2.3750
C5	2.1840	2.1840	1.5607	1.5277		1.5277	3.2226	3.2226	2.4358	2.3750	1.0900	2.3750
C6	2.1840	1.5607	2.1840	1.5277	1.5277		3.2226	2.4358	3.2226	2.3750	2.3750	1.0900
H7	1.0900	2.3750	2.3750	2.4358	3.2226	3.2226		2.9145	2.9145	3.0401	4.2115	4.2115
H8	2.3750	1.0900	2.3750	3.2226	3.2226	2.4358	2.9145		2.9145	4.2115	4.2115	3.0401
H9	2.3750	2.3750	1.0900	3.2226	2.4358	3.2226	2.9145	2.9145		4.2115	3.0401	4.2115
H10	2.4358	3.2226	3.2226	1.0900	2.3750	2.3750	3.0401	4.2115	4.2115		2.9145	2.9145
H11	3.2226	3.2226	2.4358	2.3750	1.0900	2.3750	4.2115	4.2115	3.0401	2.9145		2.9145
H12	3.2226	2.4358	3.2226	2.3750	2.3750	1.0900	4.2115	3.0401	4.2115	2.9145	2.9145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.502	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.502
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.734	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.502
C2	C3	C5	90.000	C2	C3	H9	129.502
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.734	C3	C1	C4	90.000
C3	C1	H7	129.502	C3	C2	C6	90.000
C3	C2	H8	129.502	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.734
C4	C1	H7	132.734	C4	C5	C6	60.000
C4	C5	H11	129.502	C4	C6	H12	129.502
C5	C3	H9	132.734	C5	C4	C6	60.000
C5	C4	H10	129.502	C5	C6	H12	129.502
C6	C2	H8	132.734	C6	C4	C5	60.000
C6	C4	H10	129.502	C6	C5	H11	129.502

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.088
2	C	-0.088
3	C	-0.088
4	C	-0.088
5	C	-0.088
6	C	-0.088
7	H	0.088
8	H	0.088
9	H	0.088
10	H	0.088
11	H	0.088
12	H	0.088

<r²>	102.144
(<r²>)^1/2	10.107

All results from a given calculation for C6H6 (Prismane)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₆ (Prismane)