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	hartrees
Energy at 0K	-231.967329
Energy at 298.15K	-231.974047
HF Energy	-231.967329
Nuclear repulsion energy	221.638433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3260	3112	0.00
2	A₁'	1360	1299	0.00
3	A₁'	1155	1102	0.00
4	A₁'	971	927	0.00
5	A₁"	1013	968	0.00
6	A₁"	650	621	0.00
7	A₂'	1009	963	0.00
8	A₂"	3253	3106	50.97
9	A₂"	1405	1341	0.28
10	A₂"	998	953	2.08
11	E'	3246	3099	28.32
11	E'	3246	3099	28.31
12	E'	1300	1241	9.93
12	E'	1300	1241	9.94
13	E'	987	942	1.32
13	E'	987	942	1.32
14	E'	881	841	2.82
14	E'	881	841	2.82
15	E'	839	801	45.44
15	E'	839	801	45.44
16	E"	3233	3087	0.00
16	E"	3233	3087	0.00
17	E"	1193	1139	0.00
17	E"	1193	1139	0.00
18	E"	1041	994	0.00
18	E"	1041	994	0.00
19	E"	811	774	0.00
19	E"	811	774	0.00
20	E"	687	656	0.00
20	E"	687	656	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.872	0.772
C2	-0.755	-0.436	0.772
C3	0.755	-0.436	0.772
C4	0.000	0.872	-0.772
C5	0.755	-0.436	-0.772
C6	-0.755	-0.436	-0.772
H7	0.000	1.667	1.507
H8	-1.444	-0.834	1.507
H9	1.444	-0.834	1.507
H10	0.000	1.667	-1.507
H11	1.444	-0.834	-1.507
H12	-1.444	-0.834	-1.507

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5100	1.5100	1.5444	2.1599	2.1599	1.0824	2.3520	2.3520	2.4135	3.1914	3.1914
C2	1.5100		1.5100	2.1599	2.1599	1.5444	2.3520	1.0824	2.3520	3.1914	3.1914	2.4135
C3	1.5100	1.5100		2.1599	1.5444	2.1599	2.3520	2.3520	1.0824	3.1914	2.4135	3.1914
C4	1.5444	2.1599	2.1599		1.5100	1.5100	2.4135	3.1914	3.1914	1.0824	2.3520	2.3520
C5	2.1599	2.1599	1.5444	1.5100		1.5100	3.1914	3.1914	2.4135	2.3520	1.0824	2.3520
C6	2.1599	1.5444	2.1599	1.5100	1.5100		3.1914	2.4135	3.1914	2.3520	2.3520	1.0824
H7	1.0824	2.3520	2.3520	2.4135	3.1914	3.1914		2.8875	2.8875	3.0130	4.1732	4.1732
H8	2.3520	1.0824	2.3520	3.1914	3.1914	2.4135	2.8875		2.8875	4.1732	4.1732	3.0130
H9	2.3520	2.3520	1.0824	3.1914	2.4135	3.1914	2.8875	2.8875		4.1732	3.0130	4.1732
H10	2.4135	3.1914	3.1914	1.0824	2.3520	2.3520	3.0130	4.1732	4.1732		2.8875	2.8875
H11	3.1914	3.1914	2.4135	2.3520	1.0824	2.3520	4.1732	4.1732	3.0130	2.8875		2.8875
H12	3.1914	2.4135	3.1914	2.3520	2.3520	1.0824	4.1732	3.0130	4.1732	2.8875	2.8875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.515	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.515
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.717	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.515
C2	C3	C5	90.000	C2	C3	H9	129.515
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.717	C3	C1	C4	90.000
C3	C1	H7	129.515	C3	C2	C6	90.000
C3	C2	H8	129.515	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.717
C4	C1	H7	132.717	C4	C5	C6	60.000
C4	C5	H11	129.515	C4	C6	H12	129.515
C5	C3	H9	132.717	C5	C4	C6	60.000
C5	C4	H10	129.515	C5	C6	H12	129.515
C6	C2	H8	132.717	C6	C4	C5	60.000
C6	C4	H10	129.515	C6	C5	H11	129.515

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B1B95/6-31G**

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	-0.154
2	C	-0.154
3	C	-0.154
4	C	-0.154
5	C	-0.154
6	C	-0.154
7	H	0.154
8	H	0.154
9	H	0.154
10	H	0.154
11	H	0.154
12	H	0.154

<r²>	100.302
(<r²>)^1/2	10.015

All results from a given calculation for C6H6 (Prismane)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Prismane)