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	hartrees
Energy at 0K	-231.912161
Energy at 298.15K	-231.918654
HF Energy	-231.912161
Nuclear repulsion energy	219.545595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3166	3112	0.00
2	A₁'	1282	1260	0.00
3	A₁'	1093	1075	0.00
4	A₁'	931	915	0.00
5	A₁"	966	949	0.00
6	A₁"	630	619	0.00
7	A₂'	964	947	0.00
8	A₂"	3159	3105	84.58
9	A₂"	1322	1299	0.13
10	A₂"	960	944	2.89
11	E'	3152	3098	50.62
11	E'	3152	3098	50.63
12	E'	1239	1218	13.67
12	E'	1239	1218	13.67
13	E'	918	902	2.78
13	E'	918	902	2.78
14	E'	832	817	0.01
14	E'	832	817	0.01
15	E'	800	786	57.47
15	E'	800	786	57.48
16	E"	3139	3085	0.00
16	E"	3139	3085	0.00
17	E"	1153	1133	0.00
17	E"	1153	1133	0.00
18	E"	993	976	0.00
18	E"	993	976	0.00
19	E"	764	751	0.00
19	E"	764	751	0.00
20	E"	664	652	0.00
20	E"	664	652	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.880	0.781
C2	-0.763	-0.440	0.781
C3	0.763	-0.440	0.781
C4	0.000	0.880	-0.781
C5	0.763	-0.440	-0.781
C6	-0.763	-0.440	-0.781
H7	0.000	1.679	1.519
H8	-1.454	-0.840	1.519
H9	1.454	-0.840	1.519
H10	0.000	1.679	-1.519
H11	1.454	-0.840	-1.519
H12	-1.454	-0.840	-1.519

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5250	1.5250	1.5613	2.1825	2.1825	1.0878	2.3703	2.3703	2.4347	3.2191	3.2191
C2	1.5250		1.5250	2.1825	2.1825	1.5613	2.3703	1.0878	2.3703	3.2191	3.2191	2.4347
C3	1.5250	1.5250		2.1825	1.5613	2.1825	2.3703	2.3703	1.0878	3.2191	2.4347	3.2191
C4	1.5613	2.1825	2.1825		1.5250	1.5250	2.4347	3.2191	3.2191	1.0878	2.3703	2.3703
C5	2.1825	2.1825	1.5613	1.5250		1.5250	3.2191	3.2191	2.4347	2.3703	1.0878	2.3703
C6	2.1825	1.5613	2.1825	1.5250	1.5250		3.2191	2.4347	3.2191	2.3703	2.3703	1.0878
H7	1.0878	2.3703	2.3703	2.4347	3.2191	3.2191		2.9082	2.9082	3.0387	4.2061	4.2061
H8	2.3703	1.0878	2.3703	3.2191	3.2191	2.4347	2.9082		2.9082	4.2061	4.2061	3.0387
H9	2.3703	2.3703	1.0878	3.2191	2.4347	3.2191	2.9082	2.9082		4.2061	3.0387	4.2061
H10	2.4347	3.2191	3.2191	1.0878	2.3703	2.3703	3.0387	4.2061	4.2061		2.9082	2.9082
H11	3.2191	3.2191	2.4347	2.3703	1.0878	2.3703	4.2061	4.2061	3.0387	2.9082		2.9082
H12	3.2191	2.4347	3.2191	2.3703	2.3703	1.0878	4.2061	3.0387	4.2061	2.9082	2.9082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.474	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.474
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.771	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.474
C2	C3	C5	90.000	C2	C3	H9	129.474
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.771	C3	C1	C4	90.000
C3	C1	H7	129.474	C3	C2	C6	90.000
C3	C2	H8	129.474	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.771
C4	C1	H7	132.771	C4	C5	C6	60.000
C4	C5	H11	129.474	C4	C6	H12	129.474
C5	C3	H9	132.771	C5	C4	C6	60.000
C5	C4	H10	129.474	C5	C6	H12	129.474
C6	C2	H8	132.771	C6	C4	C5	60.000
C6	C4	H10	129.474	C6	C5	H11	129.474

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B97D3/6-31+G**

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	-0.127
2	C	-0.127
3	C	-0.127
4	C	-0.127
5	C	-0.127
6	C	-0.127
7	H	0.127
8	H	0.127
9	H	0.127
10	H	0.127
11	H	0.127
12	H	0.127

<r²>	102.454
(<r²>)^1/2	10.122

All results from a given calculation for C6H6 (Prismane)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Prismane)