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	hartrees
Energy at 0K	-230.478443
Energy at 298.15K	-230.484940
HF Energy	-230.478443
Nuclear repulsion energy	216.123125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3206	3177	0.00
2	A₁'	1223	1212	0.00
3	A₁'	1089	1079	0.00
4	A₁'	933	925	0.00
5	A₁"	1003	994	0.00
6	A₁"	617	612	0.00
7	A₂'	1000	991	0.00
8	A₂"	3190	3161	43.11
9	A₂"	1255	1244	1.21
10	A₂"	940	931	4.70
11	E'	3180	3151	17.94
11	E'	3180	3151	17.94
12	E'	1210	1199	19.69
12	E'	1210	1199	19.69
13	E'	909	900	3.59
13	E'	909	900	3.59
14	E'	822	815	0.17
14	E'	822	815	0.17
15	E'	802	795	56.70
15	E'	802	795	56.70
16	E"	3168	3139	0.00
16	E"	3168	3139	0.00
17	E"	1137	1127	0.00
17	E"	1137	1127	0.00
18	E"	990	981	0.00
18	E"	990	981	0.00
19	E"	744	737	0.00
19	E"	744	737	0.00
20	E"	702	696	0.00
20	E"	702	696	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.900	0.792
C2	-0.779	-0.450	0.792
C3	0.779	-0.450	0.792
C4	0.000	0.900	-0.792
C5	0.779	-0.450	-0.792
C6	-0.779	-0.450	-0.792
H7	0.000	1.707	1.518
H8	-1.479	-0.854	1.518
H9	1.479	-0.854	1.518
H10	0.000	1.707	-1.518
H11	1.479	-0.854	-1.518
H12	-1.479	-0.854	-1.518

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5580	1.5580	1.5834	2.2214	2.2214	1.0863	2.4057	2.4057	2.4468	3.2549	3.2549
C2	1.5580		1.5580	2.2214	2.2214	1.5834	2.4057	1.0863	2.4057	3.2549	3.2549	2.4468
C3	1.5580	1.5580		2.2214	1.5834	2.2214	2.4057	2.4057	1.0863	3.2549	2.4468	3.2549
C4	1.5834	2.2214	2.2214		1.5580	1.5580	2.4468	3.2549	3.2549	1.0863	2.4057	2.4057
C5	2.2214	2.2214	1.5834	1.5580		1.5580	3.2549	3.2549	2.4468	2.4057	1.0863	2.4057
C6	2.2214	1.5834	2.2214	1.5580	1.5580		3.2549	2.4468	3.2549	2.4057	2.4057	1.0863
H7	1.0863	2.4057	2.4057	2.4468	3.2549	3.2549		2.9573	2.9573	3.0357	4.2381	4.2381
H8	2.4057	1.0863	2.4057	3.2549	3.2549	2.4468	2.9573		2.9573	4.2381	4.2381	3.0357
H9	2.4057	2.4057	1.0863	3.2549	2.4468	3.2549	2.9573	2.9573		4.2381	3.0357	4.2381
H10	2.4468	3.2549	3.2549	1.0863	2.4057	2.4057	3.0357	4.2381	4.2381		2.9573	2.9573
H11	3.2549	3.2549	2.4468	2.4057	1.0863	2.4057	4.2381	4.2381	3.0357	2.9573		2.9573
H12	3.2549	2.4468	3.2549	2.4057	2.4057	1.0863	4.2381	3.0357	4.2381	2.9573	2.9573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	130.097	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	130.097
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	131.950	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	130.097
C2	C3	C5	90.000	C2	C3	H9	130.097
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	131.950	C3	C1	C4	90.000
C3	C1	H7	130.097	C3	C2	C6	90.000
C3	C2	H8	130.097	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	131.950
C4	C1	H7	131.950	C4	C5	C6	60.000
C4	C5	H11	130.097	C4	C6	H12	130.097
C5	C3	H9	131.950	C5	C4	C6	60.000
C5	C4	H10	130.097	C5	C6	H12	130.097
C6	C2	H8	131.950	C6	C4	C5	60.000
C6	C4	H10	130.097	C6	C5	H11	130.097

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: PBEPBEultrafine/3-21G

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	-0.167
2	C	-0.167
3	C	-0.167
4	C	-0.167
5	C	-0.167
6	C	-0.167
7	H	0.167
8	H	0.167
9	H	0.167
10	H	0.167
11	H	0.167
12	H	0.167

<r²>	104.505
(<r²>)^1/2	10.223

All results from a given calculation for C6H6 (Prismane)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Prismane)