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	hartrees
Energy at 0K	-231.904842
Energy at 298.15K	-231.911370
HF Energy	-231.904842
Nuclear repulsion energy	219.736582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3169	3169	0.00
2	A₁'	1292	1292	0.00
3	A₁'	1099	1099	0.00
4	A₁'	935	935	0.00
5	A₁"	975	975	0.00
6	A₁"	634	634	0.00
7	A₂'	967	967	0.00
8	A₂"	3163	3163	83.73
9	A₂"	1336	1336	0.07
10	A₂"	965	965	1.19
11	E'	3155	3155	48.33
11	E'	3155	3155	48.34
12	E'	1249	1249	8.52
12	E'	1249	1249	8.52
13	E'	931	931	0.98
13	E'	931	931	0.98
14	E'	837	837	0.11
14	E'	837	837	0.11
15	E'	806	806	41.78
15	E'	806	806	41.80
16	E"	3142	3142	0.00
16	E"	3142	3142	0.00
17	E"	1159	1159	0.00
17	E"	1159	1159	0.00
18	E"	1003	1003	0.00
18	E"	1003	1003	0.00
19	E"	776	776	0.00
19	E"	776	776	0.00
20	E"	670	670	0.00
20	E"	670	670	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.879	0.780
C2	-0.762	-0.440	0.780
C3	0.762	-0.440	0.780
C4	0.000	0.879	-0.780
C5	0.762	-0.440	-0.780
C6	-0.762	-0.440	-0.780
H7	0.000	1.678	1.519
H8	-1.453	-0.839	1.519
H9	1.453	-0.839	1.519
H10	0.000	1.678	-1.519
H11	1.453	-0.839	-1.519
H12	-1.453	-0.839	-1.519

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5233	1.5233	1.5601	2.1805	2.1805	1.0875	2.3684	2.3684	2.4333	3.2168	3.2168
C2	1.5233		1.5233	2.1805	2.1805	1.5601	2.3684	1.0875	2.3684	3.2168	3.2168	2.4333
C3	1.5233	1.5233		2.1805	1.5601	2.1805	2.3684	2.3684	1.0875	3.2168	2.4333	3.2168
C4	1.5601	2.1805	2.1805		1.5233	1.5233	2.4333	3.2168	3.2168	1.0875	2.3684	2.3684
C5	2.1805	2.1805	1.5601	1.5233		1.5233	3.2168	3.2168	2.4333	2.3684	1.0875	2.3684
C6	2.1805	1.5601	2.1805	1.5233	1.5233		3.2168	2.4333	3.2168	2.3684	2.3684	1.0875
H7	1.0875	2.3684	2.3684	2.4333	3.2168	3.2168		2.9059	2.9059	3.0373	4.2035	4.2035
H8	2.3684	1.0875	2.3684	3.2168	3.2168	2.4333	2.9059		2.9059	4.2035	4.2035	3.0373
H9	2.3684	2.3684	1.0875	3.2168	2.4333	3.2168	2.9059	2.9059		4.2035	3.0373	4.2035
H10	2.4333	3.2168	3.2168	1.0875	2.3684	2.3684	3.0373	4.2035	4.2035		2.9059	2.9059
H11	3.2168	3.2168	2.4333	2.3684	1.0875	2.3684	4.2035	4.2035	3.0373	2.9059		2.9059
H12	3.2168	2.4333	3.2168	2.3684	2.3684	1.0875	4.2035	3.0373	4.2035	2.9059	2.9059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.469	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.469
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.778	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.469
C2	C3	C5	90.000	C2	C3	H9	129.469
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.778	C3	C1	C4	90.000
C3	C1	H7	129.469	C3	C2	C6	90.000
C3	C2	H8	129.469	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.778
C4	C1	H7	132.778	C4	C5	C6	60.000
C4	C5	H11	129.469	C4	C6	H12	129.469
C5	C3	H9	132.778	C5	C4	C6	60.000
C5	C4	H10	129.469	C5	C6	H12	129.469
C6	C2	H8	132.778	C6	C4	C5	60.000
C6	C4	H10	129.469	C6	C5	H11	129.469

All results from a given calculation for C₆H₆ (Prismane)

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

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	-0.086
2	C	-0.086
3	C	-0.086
4	C	-0.086
5	C	-0.086
6	C	-0.086
7	H	0.086
8	H	0.086
9	H	0.086
10	H	0.086
11	H	0.086
12	H	0.086

<r²>	101.777
(<r²>)^1/2	10.088

All results from a given calculation for C6H6 (Prismane)

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

States and conformations

All results from a given calculation for C₆H₆ (Prismane)