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	hartrees
Energy at 0K	-232.069304
Energy at 298.15K	-232.075993
HF Energy	-232.069304
Nuclear repulsion energy	221.021914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3236	3096	0.00
2	A₁'	1335	1278	0.00
3	A₁'	1141	1091	0.00
4	A₁'	959	917	0.00
5	A₁"	1004	960	0.00
6	A₁"	648	620	0.00
7	A₂'	1005	961	0.00
8	A₂"	3228	3088	49.57
9	A₂"	1377	1317	0.01
10	A₂"	985	942	3.14
11	E'	3221	3082	26.40
11	E'	3221	3082	26.39
12	E'	1275	1219	13.01
12	E'	1275	1219	13.01
13	E'	960	918	2.42
13	E'	960	918	2.42
14	E'	864	827	1.72
14	E'	864	827	1.72
15	E'	827	792	55.17
15	E'	827	792	55.17
16	E"	3208	3069	0.00
16	E"	3208	3069	0.00
17	E"	1177	1126	0.00
17	E"	1177	1126	0.00
18	E"	1028	984	0.00
18	E"	1028	984	0.00
19	E"	795	761	0.00
19	E"	795	761	0.00
20	E"	690	660	0.00
20	E"	690	660	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.875	0.775
C2	-0.757	-0.437	0.775
C3	0.757	-0.437	0.775
C4	0.000	0.875	-0.775
C5	0.757	-0.437	-0.775
C6	-0.757	-0.437	-0.775
H7	0.000	1.668	1.509
H8	-1.445	-0.834	1.509
H9	1.445	-0.834	1.509
H10	0.000	1.668	-1.509
H11	1.445	-0.834	-1.509
H12	-1.445	-0.834	-1.509

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5149	1.5149	1.5503	2.1676	2.1676	1.0811	2.3551	2.3551	2.4184	3.1978	3.1978
C2	1.5149		1.5149	2.1676	2.1676	1.5503	2.3551	1.0811	2.3551	3.1978	3.1978	2.4184
C3	1.5149	1.5149		2.1676	1.5503	2.1676	2.3551	2.3551	1.0811	3.1978	2.4184	3.1978
C4	1.5503	2.1676	2.1676		1.5149	1.5149	2.4184	3.1978	3.1978	1.0811	2.3551	2.3551
C5	2.1676	2.1676	1.5503	1.5149		1.5149	3.1978	3.1978	2.4184	2.3551	1.0811	2.3551
C6	2.1676	1.5503	2.1676	1.5149	1.5149		3.1978	2.4184	3.1978	2.3551	2.3551	1.0811
H7	1.0811	2.3551	2.3551	2.4184	3.1978	3.1978		2.8896	2.8896	3.0186	4.1787	4.1787
H8	2.3551	1.0811	2.3551	3.1978	3.1978	2.4184	2.8896		2.8896	4.1787	4.1787	3.0186
H9	2.3551	2.3551	1.0811	3.1978	2.4184	3.1978	2.8896	2.8896		4.1787	3.0186	4.1787
H10	2.4184	3.1978	3.1978	1.0811	2.3551	2.3551	3.0186	4.1787	4.1787		2.8896	2.8896
H11	3.1978	3.1978	2.4184	2.3551	1.0811	2.3551	4.1787	4.1787	3.0186	2.8896		2.8896
H12	3.1978	2.4184	3.1978	2.3551	2.3551	1.0811	4.1787	3.0186	4.1787	2.8896	2.8896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.475	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.475
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.770	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.475
C2	C3	C5	90.000	C2	C3	H9	129.475
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.770	C3	C1	C4	90.000
C3	C1	H7	129.475	C3	C2	C6	90.000
C3	C2	H8	129.475	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.770
C4	C1	H7	132.770	C4	C5	C6	60.000
C4	C5	H11	129.475	C4	C6	H12	129.475
C5	C3	H9	132.770	C5	C4	C6	60.000
C5	C4	H10	129.475	C5	C6	H12	129.475
C6	C2	H8	132.770	C6	C4	C5	60.000
C6	C4	H10	129.475	C6	C5	H11	129.475

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: mPW1PW91/6-311G**

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	-0.093
2	C	-0.093
3	C	-0.093
4	C	-0.093
5	C	-0.093
6	C	-0.093
7	H	0.093
8	H	0.093
9	H	0.093
10	H	0.093
11	H	0.093
12	H	0.093

<r²>	101.023
(<r²>)^1/2	10.051

All results from a given calculation for C6H6 (Prismane)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₆H₆ (Prismane)