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	hartrees
Energy at 0K	-232.052410
Energy at 298.15K	-232.059059
HF Energy	-232.052410
Nuclear repulsion energy	221.061979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3214	3077	0.00
2	A₁'	1316	1260	0.00
3	A₁'	1129	1081	0.00
4	A₁'	954	914	0.00
5	A₁"	999	957	0.00
6	A₁"	644	616	0.00
7	A₂'	1002	959	0.00
8	A₂"	3207	3070	43.15
9	A₂"	1358	1300	0.21
10	A₂"	981	939	3.81
11	E'	3200	3064	24.32
11	E'	3200	3064	24.32
12	E'	1265	1211	13.03
12	E'	1265	1211	13.04
13	E'	944	904	2.62
13	E'	944	904	2.62
14	E'	857	820	0.38
14	E'	857	820	0.38
15	E'	821	786	52.45
15	E'	821	786	52.45
16	E"	3188	3051	0.00
16	E"	3188	3051	0.00
17	E"	1174	1124	0.00
17	E"	1174	1124	0.00
18	E"	1019	975	0.00
18	E"	1019	975	0.00
19	E"	785	751	0.00
19	E"	785	751	0.00
20	E"	685	655	0.00
20	E"	685	655	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.874	0.775
C2	-0.757	-0.437	0.775
C3	0.757	-0.437	0.775
C4	0.000	0.874	-0.775
C5	0.757	-0.437	-0.775
C6	-0.757	-0.437	-0.775
H7	0.000	1.668	1.509
H8	-1.444	-0.834	1.509
H9	1.444	-0.834	1.509
H10	0.000	1.668	-1.509
H11	1.444	-0.834	-1.509
H12	-1.444	-0.834	-1.509

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5144	1.5144	1.5507	2.1675	2.1675	1.0807	2.3543	2.3543	2.4181	3.1972	3.1972
C2	1.5144		1.5144	2.1675	2.1675	1.5507	2.3543	1.0807	2.3543	3.1972	3.1972	2.4181
C3	1.5144	1.5144		2.1675	1.5507	2.1675	2.3543	2.3543	1.0807	3.1972	2.4181	3.1972
C4	1.5507	2.1675	2.1675		1.5144	1.5144	2.4181	3.1972	3.1972	1.0807	2.3543	2.3543
C5	2.1675	2.1675	1.5507	1.5144		1.5144	3.1972	3.1972	2.4181	2.3543	1.0807	2.3543
C6	2.1675	1.5507	2.1675	1.5144	1.5144		3.1972	2.4181	3.1972	2.3543	2.3543	1.0807
H7	1.0807	2.3543	2.3543	2.4181	3.1972	3.1972		2.8889	2.8889	3.0177	4.1776	4.1776
H8	2.3543	1.0807	2.3543	3.1972	3.1972	2.4181	2.8889		2.8889	4.1776	4.1776	3.0177
H9	2.3543	2.3543	1.0807	3.1972	2.4181	3.1972	2.8889	2.8889		4.1776	3.0177	4.1776
H10	2.4181	3.1972	3.1972	1.0807	2.3543	2.3543	3.0177	4.1776	4.1776		2.8889	2.8889
H11	3.1972	3.1972	2.4181	2.3543	1.0807	2.3543	4.1776	4.1776	3.0177	2.8889		2.8889
H12	3.1972	2.4181	3.1972	2.3543	2.3543	1.0807	4.1776	3.0177	4.1776	2.8889	2.8889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.491	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.491
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.749	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.491
C2	C3	C5	90.000	C2	C3	H9	129.491
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.749	C3	C1	C4	90.000
C3	C1	H7	129.491	C3	C2	C6	90.000
C3	C2	H8	129.491	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.749
C4	C1	H7	132.749	C4	C5	C6	60.000
C4	C5	H11	129.491	C4	C6	H12	129.491
C5	C3	H9	132.749	C5	C4	C6	60.000
C5	C4	H10	129.491	C5	C6	H12	129.491
C6	C2	H8	132.749	C6	C4	C5	60.000
C6	C4	H10	129.491	C6	C5	H11	129.491

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B3PW91/6-311+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	-0.134
2	C	-0.134
3	C	-0.134
4	C	-0.134
5	C	-0.134
6	C	-0.134
7	H	0.134
8	H	0.134
9	H	0.134
10	H	0.134
11	H	0.134
12	H	0.134

<r²>	101.110
(<r²>)^1/2	10.055

All results from a given calculation for C6H6 (Prismane)

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₆ (Prismane)