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	hartrees
Energy at 0K	-231.782269
Energy at 298.15K	-231.788930
HF Energy	-231.527911
Nuclear repulsion energy	220.290892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3254	3089	0.00
2	A₁'	1327	1260	0.00
3	A₁'	1137	1079	0.00
4	A₁'	964	915	0.00
5	A₁"	1010	958	0.00
6	A₁"	656	623	0.00
7	A₂'	1015	964	0.00
8	A₂"	3248	3083	51.34
9	A₂"	1376	1306	0.09
10	A₂"	992	941	1.57
11	E'	3241	3077	28.32
11	E'	3241	3077	28.32
12	E'	1292	1227	8.90
12	E'	1292	1227	8.89
13	E'	958	910	0.04
13	E'	958	910	0.04
14	E'	863	819	0.03
14	E'	863	819	0.03
15	E'	836	794	47.09
15	E'	836	794	47.10
16	E"	3229	3065	0.00
16	E"	3229	3065	0.00
17	E"	1198	1137	0.00
17	E"	1198	1137	0.00
18	E"	1034	981	0.00
18	E"	1034	981	0.00
19	E"	787	747	0.00
19	E"	787	747	0.00
20	E"	699	664	0.00
20	E"	699	664	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.878	0.778
C2	-0.760	-0.439	0.778
C3	0.760	-0.439	0.778
C4	0.000	0.878	-0.778
C5	0.760	-0.439	-0.778
C6	-0.760	-0.439	-0.778
H7	0.000	1.674	1.512
H8	-1.450	-0.837	1.512
H9	1.450	-0.837	1.512
H10	0.000	1.674	-1.512
H11	1.450	-0.837	-1.512
H12	-1.450	-0.837	-1.512

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5207	1.5207	1.5551	2.1750	2.1750	1.0835	2.3631	2.3631	2.4242	3.2073	3.2073
C2	1.5207		1.5207	2.1750	2.1750	1.5551	2.3631	1.0835	2.3631	3.2073	3.2073	2.4242
C3	1.5207	1.5207		2.1750	1.5551	2.1750	2.3631	2.3631	1.0835	3.2073	2.4242	3.2073
C4	1.5551	2.1750	2.1750		1.5207	1.5207	2.4242	3.2073	3.2073	1.0835	2.3631	2.3631
C5	2.1750	2.1750	1.5551	1.5207		1.5207	3.2073	3.2073	2.4242	2.3631	1.0835	2.3631
C6	2.1750	1.5551	2.1750	1.5207	1.5207		3.2073	2.4242	3.2073	2.3631	2.3631	1.0835
H7	1.0835	2.3631	2.3631	2.4242	3.2073	3.2073		2.9002	2.9002	3.0241	4.1900	4.1900
H8	2.3631	1.0835	2.3631	3.2073	3.2073	2.4242	2.9002		2.9002	4.1900	4.1900	3.0241
H9	2.3631	2.3631	1.0835	3.2073	2.4242	3.2073	2.9002	2.9002		4.1900	3.0241	4.1900
H10	2.4242	3.2073	3.2073	1.0835	2.3631	2.3631	3.0241	4.1900	4.1900		2.9002	2.9002
H11	3.2073	3.2073	2.4242	2.3631	1.0835	2.3631	4.1900	4.1900	3.0241	2.9002		2.9002
H12	3.2073	2.4242	3.2073	2.3631	2.3631	1.0835	4.1900	3.0241	4.1900	2.9002	2.9002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.539	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.539
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.685	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.539
C2	C3	C5	90.000	C2	C3	H9	129.539
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.685	C3	C1	C4	90.000
C3	C1	H7	129.539	C3	C2	C6	90.000
C3	C2	H8	129.539	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.685
C4	C1	H7	132.685	C4	C5	C6	60.000
C4	C5	H11	129.539	C4	C6	H12	129.539
C5	C3	H9	132.685	C5	C4	C6	60.000
C5	C4	H10	129.539	C5	C6	H12	129.539
C6	C2	H8	132.685	C6	C4	C5	60.000
C6	C4	H10	129.539	C6	C5	H11	129.539

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B2PLYP/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	-0.148
2	C	-0.148
3	C	-0.148
4	C	-0.148
5	C	-0.148
6	C	-0.148
7	H	0.148
8	H	0.148
9	H	0.148
10	H	0.148
11	H	0.148
12	H	0.148

<r²>	101.517
(<r²>)^1/2	10.076

All results from a given calculation for C6H6 (Prismane)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Prismane)