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	hartrees
Energy at 0K	-231.999523
Energy at 298.15K	-232.006133
HF Energy	-231.999523
Nuclear repulsion energy	216.897248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3274	3147	0.00
2	A₁'	1283	1234	0.00
3	A₁'	1115	1072	0.00
4	A₁'	950	914	0.00
5	A₁"	1033	993	0.00
6	A₁"	641	616	0.00
7	A₂'	1027	987	0.00
8	A₂"	3254	3128	51.50
9	A₂"	1319	1267	0.05
10	A₂"	968	930	8.27
11	E'	3248	3122	24.18
11	E'	3248	3122	24.19
12	E'	1256	1207	15.89
12	E'	1256	1207	15.88
13	E'	933	896	2.70
13	E'	933	896	2.70
14	E'	842	810	0.28
14	E'	842	810	0.28
15	E'	819	788	82.94
15	E'	819	788	82.95
16	E"	3232	3107	0.00
16	E"	3232	3107	0.00
17	E"	1180	1135	0.00
17	E"	1180	1135	0.00
18	E"	1019	980	0.00
18	E"	1019	980	0.00
19	E"	764	734	0.00
19	E"	764	734	0.00
20	E"	724	696	0.00
20	E"	724	696	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.897	0.788
C2	-0.777	-0.449	0.788
C3	0.777	-0.449	0.788
C4	0.000	0.897	-0.788
C5	0.777	-0.449	-0.788
C6	-0.777	-0.449	-0.788
H7	0.000	1.698	1.515
H8	-1.471	-0.849	1.515
H9	1.471	-0.849	1.515
H10	0.000	1.698	-1.515
H11	1.471	-0.849	-1.515
H12	-1.471	-0.849	-1.515

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5538	1.5538	1.5759	2.2131	2.2131	1.0820	2.3962	2.3962	2.4384	3.2430	3.2430
C2	1.5538		1.5538	2.2131	2.2131	1.5759	2.3962	1.0820	2.3962	3.2430	3.2430	2.4384
C3	1.5538	1.5538		2.2131	1.5759	2.2131	2.3962	2.3962	1.0820	3.2430	2.4384	3.2430
C4	1.5759	2.2131	2.2131		1.5538	1.5538	2.4384	3.2430	3.2430	1.0820	2.3962	2.3962
C5	2.2131	2.2131	1.5759	1.5538		1.5538	3.2430	3.2430	2.4384	2.3962	1.0820	2.3962
C6	2.2131	1.5759	2.2131	1.5538	1.5538		3.2430	2.4384	3.2430	2.3962	2.3962	1.0820
H7	1.0820	2.3962	2.3962	2.4384	3.2430	3.2430		2.9418	2.9418	3.0300	4.2232	4.2232
H8	2.3962	1.0820	2.3962	3.2430	3.2430	2.4384	2.9418		2.9418	4.2232	4.2232	3.0300
H9	2.3962	2.3962	1.0820	3.2430	2.4384	3.2430	2.9418	2.9418		4.2232	3.0300	4.2232
H10	2.4384	3.2430	3.2430	1.0820	2.3962	2.3962	3.0300	4.2232	4.2232		2.9418	2.9418
H11	3.2430	3.2430	2.4384	2.3962	1.0820	2.3962	4.2232	4.2232	3.0300	2.9418		2.9418
H12	3.2430	2.4384	3.2430	2.3962	2.3962	1.0820	4.2232	3.0300	4.2232	2.9418	2.9418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.895	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.895
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.217	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.895
C2	C3	C5	90.000	C2	C3	H9	129.895
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.217	C3	C1	C4	90.000
C3	C1	H7	129.895	C3	C2	C6	90.000
C3	C2	H8	129.895	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.217
C4	C1	H7	132.217	C4	C5	C6	60.000
C4	C5	H11	129.895	C4	C6	H12	129.895
C5	C3	H9	132.217	C5	C4	C6	60.000
C5	C4	H10	129.895	C5	C6	H12	129.895
C6	C2	H8	132.217	C6	C4	C5	60.000
C6	C4	H10	129.895	C6	C5	H11	129.895

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B3LYP/SDD

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	-0.258
2	C	-0.258
3	C	-0.258
4	C	-0.258
5	C	-0.258
6	C	-0.258
7	H	0.258
8	H	0.258
9	H	0.258
10	H	0.258
11	H	0.258
12	H	0.258

<r²>	103.941
(<r²>)^1/2	10.195

All results from a given calculation for C6H6 (Prismane)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₆H₆ (Prismane)