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	hartrees
Energy at 0K	-232.065384
Energy at 298.15K	-232.072036
HF Energy	-232.065384
Nuclear repulsion energy	220.054172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3221	3094	0.00
2	A₁'	1316	1264	0.00
3	A₁'	1125	1081	0.00
4	A₁'	954	917	0.00
5	A₁"	1014	974	0.00
6	A₁"	649	623	0.00
7	A₂'	1005	966	0.00
8	A₂"	3213	3087	56.97
9	A₂"	1367	1313	0.02
10	A₂"	985	946	1.17
11	E'	3207	3081	31.63
11	E'	3207	3081	31.64
12	E'	1277	1227	7.88
12	E'	1277	1227	7.88
13	E'	948	911	0.24
13	E'	948	911	0.24
14	E'	854	820	0.03
14	E'	854	820	0.03
15	E'	826	794	43.67
15	E'	826	794	43.67
16	E"	3195	3070	0.00
16	E"	3195	3070	0.00
17	E"	1189	1142	0.00
17	E"	1189	1142	0.00
18	E"	1027	987	0.00
18	E"	1027	987	0.00
19	E"	785	755	0.00
19	E"	785	755	0.00
20	E"	702	675	0.00
20	E"	702	675	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	1.676	1.514
H8	-1.451	-0.838	1.514
H9	1.451	-0.838	1.514
H10	0.000	1.676	-1.514
H11	1.451	-0.838	-1.514
H12	-1.451	-0.838	-1.514

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5218	1.5218	1.5581	2.1779	2.1779	1.0838	2.3646	2.3646	2.4272	3.2106	3.2106
C2	1.5218		1.5218	2.1779	2.1779	1.5581	2.3646	1.0838	2.3646	3.2106	3.2106	2.4272
C3	1.5218	1.5218		2.1779	1.5581	2.1779	2.3646	2.3646	1.0838	3.2106	2.4272	3.2106
C4	1.5581	2.1779	2.1779		1.5218	1.5218	2.4272	3.2106	3.2106	1.0838	2.3646	2.3646
C5	2.1779	2.1779	1.5581	1.5218		1.5218	3.2106	3.2106	2.4272	2.3646	1.0838	2.3646
C6	2.1779	1.5581	2.1779	1.5218	1.5218		3.2106	2.4272	3.2106	2.3646	2.3646	1.0838
H7	1.0838	2.3646	2.3646	2.4272	3.2106	3.2106		2.9022	2.9022	3.0271	4.1936	4.1936
H8	2.3646	1.0838	2.3646	3.2106	3.2106	2.4272	2.9022		2.9022	4.1936	4.1936	3.0271
H9	2.3646	2.3646	1.0838	3.2106	2.4272	3.2106	2.9022	2.9022		4.1936	3.0271	4.1936
H10	2.4272	3.2106	3.2106	1.0838	2.3646	2.3646	3.0271	4.1936	4.1936		2.9022	2.9022
H11	3.2106	3.2106	2.4272	2.3646	1.0838	2.3646	4.1936	4.1936	3.0271	2.9022		2.9022
H12	3.2106	2.4272	3.2106	2.3646	2.3646	1.0838	4.1936	3.0271	4.1936	2.9022	2.9022

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.555	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.555
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.665	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.555
C2	C3	C5	90.000	C2	C3	H9	129.555
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.665	C3	C1	C4	90.000
C3	C1	H7	129.555	C3	C2	C6	90.000
C3	C2	H8	129.555	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.665
C4	C1	H7	132.665	C4	C5	C6	60.000
C4	C5	H11	129.555	C4	C6	H12	129.555
C5	C3	H9	132.665	C5	C4	C6	60.000
C5	C4	H10	129.555	C5	C6	H12	129.555
C6	C2	H8	132.665	C6	C4	C5	60.000
C6	C4	H10	129.555	C6	C5	H11	129.555

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B3LYPultrafine/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	-0.079
2	C	-0.079
3	C	-0.079
4	C	-0.079
5	C	-0.079
6	C	-0.079
7	H	0.079
8	H	0.079
9	H	0.079
10	H	0.079
11	H	0.079
12	H	0.079

<r²>	101.606
(<r²>)^1/2	10.080

All results from a given calculation for C6H6 (Prismane)

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Prismane)