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	hartrees
Energy at 0K	-232.073041
Energy at 298.15K	-232.079700
HF Energy	-232.073041
Nuclear repulsion energy	220.047776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3216	3104	0.00
2	A₁'	1302	1256	0.00
3	A₁'	1119	1080	0.00
4	A₁'	950	917	0.00
5	A₁"	1014	978	0.00
6	A₁"	649	627	0.00
7	A₂'	1004	969	0.00
8	A₂"	3209	3096	52.70
9	A₂"	1354	1306	0.00
10	A₂"	979	945	1.66
11	E'	3202	3090	30.22
11	E'	3202	3090	30.22
12	E'	1267	1223	7.17
12	E'	1267	1223	7.17
13	E'	943	910	0.09
13	E'	943	910	0.09
14	E'	849	820	0.00
14	E'	849	820	0.00
15	E'	826	797	40.78
15	E'	826	797	40.78
16	E"	3189	3078	0.00
16	E"	3189	3078	0.00
17	E"	1179	1137	0.00
17	E"	1179	1137	0.00
18	E"	1026	991	0.00
18	E"	1026	991	0.00
19	E"	785	758	0.00
19	E"	785	758	0.00
20	E"	708	683	0.00
20	E"	708	683	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.879	0.779
C2	-0.761	-0.439	0.779
C3	0.761	-0.439	0.779
C4	0.000	0.879	-0.779
C5	0.761	-0.439	-0.779
C6	-0.761	-0.439	-0.779
H7	0.000	1.675	1.512
H8	-1.450	-0.837	1.512
H9	1.450	-0.837	1.512
H10	0.000	1.675	-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		1.5223	1.5223	1.5588	2.1788	2.1788	1.0817	2.3634	2.3634	2.4256	3.2092	3.2092
C2	1.5223		1.5223	2.1788	2.1788	1.5588	2.3634	1.0817	2.3634	3.2092	3.2092	2.4256
C3	1.5223	1.5223		2.1788	1.5588	2.1788	2.3634	2.3634	1.0817	3.2092	2.4256	3.2092
C4	1.5588	2.1788	2.1788		1.5223	1.5223	2.4256	3.2092	3.2092	1.0817	2.3634	2.3634
C5	2.1788	2.1788	1.5588	1.5223		1.5223	3.2092	3.2092	2.4256	2.3634	1.0817	2.3634
C6	2.1788	1.5588	2.1788	1.5223	1.5223		3.2092	2.4256	3.2092	2.3634	2.3634	1.0817
H7	1.0817	2.3634	2.3634	2.4256	3.2092	3.2092		2.9009	2.9009	3.0237	4.1902	4.1902
H8	2.3634	1.0817	2.3634	3.2092	3.2092	2.4256	2.9009		2.9009	4.1902	4.1902	3.0237
H9	2.3634	2.3634	1.0817	3.2092	2.4256	3.2092	2.9009	2.9009		4.1902	3.0237	4.1902
H10	2.4256	3.2092	3.2092	1.0817	2.3634	2.3634	3.0237	4.1902	4.1902		2.9009	2.9009
H11	3.2092	3.2092	2.4256	2.3634	1.0817	2.3634	4.1902	4.1902	3.0237	2.9009		2.9009
H12	3.2092	2.4256	3.2092	2.3634	2.3634	1.0817	4.1902	3.0237	4.1902	2.9009	2.9009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.589	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.589
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.619	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.589
C2	C3	C5	90.000	C2	C3	H9	129.589
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.619	C3	C1	C4	90.000
C3	C1	H7	129.589	C3	C2	C6	90.000
C3	C2	H8	129.589	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.619
C4	C1	H7	132.619	C4	C5	C6	60.000
C4	C5	H11	129.589	C4	C6	H12	129.589
C5	C3	H9	132.619	C5	C4	C6	60.000
C5	C4	H10	129.589	C5	C6	H12	129.589
C6	C2	H8	132.619	C6	C4	C5	60.000
C6	C4	H10	129.589	C6	C5	H11	129.589

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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	-0.083
2	C	-0.083
3	C	-0.083
4	C	-0.083
5	C	-0.083
6	C	-0.083
7	H	0.083
8	H	0.083
9	H	0.083
10	H	0.083
11	H	0.083
12	H	0.083

<r²>	101.627
(<r²>)^1/2	10.081

All results from a given calculation for C6H6 (Prismane)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₆ (Prismane)