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	hartrees
Energy at 0K	-231.833575
Energy at 298.15K	-231.840034
HF Energy	-231.833575
Nuclear repulsion energy	219.698862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3134	3134	0.00
2	A₁'	1273	1273	0.00
3	A₁'	1096	1096	0.00
4	A₁'	926	926	0.00
5	A₁"	954	954	0.00
6	A₁"	622	622	0.00
7	A₂'	957	957	0.00
8	A₂"	3128	3128	52.79
9	A₂"	1307	1307	0.09
10	A₂"	950	950	3.86
11	E'	3121	3121	29.85
11	E'	3121	3121	29.85
12	E'	1218	1218	13.83
12	E'	1218	1218	13.83
13	E'	906	906	3.08
13	E'	906	906	3.08
14	E'	828	828	0.66
14	E'	828	828	0.66
15	E'	792	792	49.06
15	E'	792	792	49.06
16	E"	3108	3108	0.00
16	E"	3108	3108	0.00
17	E"	1131	1131	0.00
17	E"	1131	1131	0.00
18	E"	979	979	0.00
18	E"	979	979	0.00
19	E"	754	754	0.00
19	E"	754	754	0.00
20	E"	653	653	0.00
20	E"	653	653	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.880	0.779
C2	-0.762	-0.440	0.779
C3	0.762	-0.440	0.779
C4	0.000	0.880	-0.779
C5	0.762	-0.440	-0.779
C6	-0.762	-0.440	-0.779
H7	0.000	1.679	1.519
H8	-1.454	-0.839	1.519
H9	1.454	-0.839	1.519
H10	0.000	1.679	-1.519
H11	1.454	-0.839	-1.519
H12	-1.454	-0.839	-1.519

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5244	1.5244	1.5587	2.1802	2.1802	1.0884	2.3700	2.3700	2.4329	3.2174	3.2174
C2	1.5244		1.5244	2.1802	2.1802	1.5587	2.3700	1.0884	2.3700	3.2174	3.2174	2.4329
C3	1.5244	1.5244		2.1802	1.5587	2.1802	2.3700	2.3700	1.0884	3.2174	2.4329	3.2174
C4	1.5587	2.1802	2.1802		1.5244	1.5244	2.4329	3.2174	3.2174	1.0884	2.3700	2.3700
C5	2.1802	2.1802	1.5587	1.5244		1.5244	3.2174	3.2174	2.4329	2.3700	1.0884	2.3700
C6	2.1802	1.5587	2.1802	1.5244	1.5244		3.2174	2.4329	3.2174	2.3700	2.3700	1.0884
H7	1.0884	2.3700	2.3700	2.4329	3.2174	3.2174		2.9076	2.9076	3.0376	4.2049	4.2049
H8	2.3700	1.0884	2.3700	3.2174	3.2174	2.4329	2.9076		2.9076	4.2049	4.2049	3.0376
H9	2.3700	2.3700	1.0884	3.2174	2.4329	3.2174	2.9076	2.9076		4.2049	3.0376	4.2049
H10	2.4329	3.2174	3.2174	1.0884	2.3700	2.3700	3.0376	4.2049	4.2049		2.9076	2.9076
H11	3.2174	3.2174	2.4329	2.3700	1.0884	2.3700	4.2049	4.2049	3.0376	2.9076		2.9076
H12	3.2174	2.4329	3.2174	2.3700	2.3700	1.0884	4.2049	3.0376	4.2049	2.9076	2.9076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.452	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.452
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.800	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.452
C2	C3	C5	90.000	C2	C3	H9	129.452
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.800	C3	C1	C4	90.000
C3	C1	H7	129.452	C3	C2	C6	90.000
C3	C2	H8	129.452	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.800
C4	C1	H7	132.800	C4	C5	C6	60.000
C4	C5	H11	129.452	C4	C6	H12	129.452
C5	C3	H9	132.800	C5	C4	C6	60.000
C5	C4	H10	129.452	C5	C6	H12	129.452
C6	C2	H8	132.800	C6	C4	C5	60.000
C6	C4	H10	129.452	C6	C5	H11	129.452

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	-0.121
2	C	-0.121
3	C	-0.121
4	C	-0.121
5	C	-0.121
6	C	-0.121
7	H	0.121
8	H	0.121
9	H	0.121
10	H	0.121
11	H	0.121
12	H	0.121

<r²>	102.383
(<r²>)^1/2	10.118

All results from a given calculation for C6H6 (Prismane)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₆ (Prismane)