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	hartrees
Energy at 0K	-231.611500
Energy at 298.15K	-231.618141
HF Energy	-231.433954
Nuclear repulsion energy	217.547624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3283	3283	0.00
2	A₁'	1273	1273	0.00
3	A₁'	1116	1116	0.00
4	A₁'	954	954	0.00
5	A₁"	1032	1032	0.00
6	A₁"	655	655	0.00
7	A₂'	1049	1049	0.00
8	A₂"	3267	3267	50.24
9	A₂"	1323	1323	0.10
10	A₂"	963	963	3.20
11	E'	3261	3261	22.86
11	E'	3261	3261	22.87
12	E'	1270	1270	12.94
12	E'	1270	1270	12.93
13	E'	955	955	2.09
13	E'	955	955	2.09
14	E'	835	835	5.15
14	E'	835	835	5.16
15	E'	827	827	51.71
15	E'	827	827	51.73
16	E"	3249	3249	0.00
16	E"	3249	3249	0.00
17	E"	1202	1202	0.00
17	E"	1202	1202	0.00
18	E"	1028	1028	0.00
18	E"	1028	1028	0.00
19	E"	759	759	0.00
19	E"	759	759	0.00
20	E"	715	715	0.00
20	E"	715	715	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.893	0.787
C2	-0.773	-0.447	0.787
C3	0.773	-0.447	0.787
C4	0.000	0.893	-0.787
C5	0.773	-0.447	-0.787
C6	-0.773	-0.447	-0.787
H7	0.000	1.695	1.511
H8	-1.468	-0.848	1.511
H9	1.468	-0.848	1.511
H10	0.000	1.695	-1.511
H11	1.468	-0.848	-1.511
H12	-1.468	-0.848	-1.511

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5467	1.5467	1.5738	2.2067	2.2067	1.0807	2.3896	2.3896	2.4339	3.2351	3.2351
C2	1.5467		1.5467	2.2067	2.2067	1.5738	2.3896	1.0807	2.3896	3.2351	3.2351	2.4339
C3	1.5467	1.5467		2.2067	1.5738	2.2067	2.3896	2.3896	1.0807	3.2351	2.4339	3.2351
C4	1.5738	2.2067	2.2067		1.5467	1.5467	2.4339	3.2351	3.2351	1.0807	2.3896	2.3896
C5	2.2067	2.2067	1.5738	1.5467		1.5467	3.2351	3.2351	2.4339	2.3896	1.0807	2.3896
C6	2.2067	1.5738	2.2067	1.5467	1.5467		3.2351	2.4339	3.2351	2.3896	2.3896	1.0807
H7	1.0807	2.3896	2.3896	2.4339	3.2351	3.2351		2.9365	2.9365	3.0218	4.2136	4.2136
H8	2.3896	1.0807	2.3896	3.2351	3.2351	2.4339	2.9365		2.9365	4.2136	4.2136	3.0218
H9	2.3896	2.3896	1.0807	3.2351	2.4339	3.2351	2.9365	2.9365		4.2136	3.0218	4.2136
H10	2.4339	3.2351	3.2351	1.0807	2.3896	2.3896	3.0218	4.2136	4.2136		2.9365	2.9365
H11	3.2351	3.2351	2.4339	2.3896	1.0807	2.3896	4.2136	4.2136	3.0218	2.9365		2.9365
H12	3.2351	2.4339	3.2351	2.3896	2.3896	1.0807	4.2136	3.0218	4.2136	2.9365	2.9365

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	130.015	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	130.015
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.059	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	130.015
C2	C3	C5	90.000	C2	C3	H9	130.015
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.059	C3	C1	C4	90.000
C3	C1	H7	130.015	C3	C2	C6	90.000
C3	C2	H8	130.015	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.059
C4	C1	H7	132.059	C4	C5	C6	60.000
C4	C5	H11	130.015	C4	C6	H12	130.015
C5	C3	H9	132.059	C5	C4	C6	60.000
C5	C4	H10	130.015	C5	C6	H12	130.015
C6	C2	H8	132.059	C6	C4	C5	60.000
C6	C4	H10	130.015	C6	C5	H11	130.015

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B2PLYP/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	-0.142
2	C	-0.142
3	C	-0.142
4	C	-0.142
5	C	-0.142
6	C	-0.142
7	H	0.142
8	H	0.142
9	H	0.142
10	H	0.142
11	H	0.142
12	H	0.142

<r²>	103.638
(<r²>)^1/2	10.180

All results from a given calculation for C6H6 (Prismane)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for C₆H₆ (Prismane)