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	hartrees
Energy at 0K	-232.084482
Energy at 298.15K	-232.091161
HF Energy	-232.084482
Nuclear repulsion energy	221.205236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3241	3092	0.00
2	A₁'	1327	1266	0.00
3	A₁'	1136	1084	0.00
4	A₁'	957	913	0.00
5	A₁"	1005	958	0.00
6	A₁"	650	620	0.00
7	A₂'	1006	959	0.00
8	A₂"	3232	3084	40.03
9	A₂"	1370	1307	0.07
10	A₂"	985	940	2.96
11	E'	3226	3078	21.80
11	E'	3226	3078	21.81
12	E'	1274	1216	13.40
12	E'	1274	1216	13.40
13	E'	955	911	2.09
13	E'	955	911	2.10
14	E'	862	823	0.25
14	E'	862	823	0.25
15	E'	826	788	59.12
15	E'	826	788	59.12
16	E"	3214	3066	0.00
16	E"	3214	3066	0.00
17	E"	1182	1127	0.00
17	E"	1182	1127	0.00
18	E"	1025	978	0.00
18	E"	1025	978	0.00
19	E"	792	756	0.00
19	E"	792	756	0.00
20	E"	686	654	0.00
20	E"	686	654	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	1.667	1.508
H8	-1.443	-0.833	1.508
H9	1.443	-0.833	1.508
H10	0.000	1.667	-1.508
H11	1.443	-0.833	-1.508
H12	-1.443	-0.833	-1.508

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5133	1.5133	1.5497	2.1660	2.1660	1.0802	2.3527	2.3527	2.4169	3.1953	3.1953
C2	1.5133		1.5133	2.1660	2.1660	1.5497	2.3527	1.0802	2.3527	3.1953	3.1953	2.4169
C3	1.5133	1.5133		2.1660	1.5497	2.1660	2.3527	2.3527	1.0802	3.1953	2.4169	3.1953
C4	1.5497	2.1660	2.1660		1.5133	1.5133	2.4169	3.1953	3.1953	1.0802	2.3527	2.3527
C5	2.1660	2.1660	1.5497	1.5133		1.5133	3.1953	3.1953	2.4169	2.3527	1.0802	2.3527
C6	2.1660	1.5497	2.1660	1.5133	1.5133		3.1953	2.4169	3.1953	2.3527	2.3527	1.0802
H7	1.0802	2.3527	2.3527	2.4169	3.1953	3.1953		2.8868	2.8868	3.0165	4.1753	4.1753
H8	2.3527	1.0802	2.3527	3.1953	3.1953	2.4169	2.8868		2.8869	4.1753	4.1753	3.0165
H9	2.3527	2.3527	1.0802	3.1953	2.4169	3.1953	2.8868	2.8869		4.1753	3.0165	4.1753
H10	2.4169	3.1953	3.1953	1.0802	2.3527	2.3527	3.0165	4.1753	4.1753		2.8868	2.8868
H11	3.1953	3.1953	2.4169	2.3527	1.0802	2.3527	4.1753	4.1753	3.0165	2.8868		2.8869
H12	3.1953	2.4169	3.1953	2.3527	2.3527	1.0802	4.1753	3.0165	4.1753	2.8868	2.8869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.481	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.481
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.762	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.481
C2	C3	C5	90.000	C2	C3	H9	129.481
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.762	C3	C1	C4	90.000
C3	C1	H7	129.481	C3	C2	C6	90.000
C3	C2	H8	129.481	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.762
C4	C1	H7	132.762	C4	C5	C6	60.000
C4	C5	H11	129.481	C4	C6	H12	129.481
C5	C3	H9	132.762	C5	C4	C6	60.000
C5	C4	H10	129.481	C5	C6	H12	129.481
C6	C2	H8	132.762	C6	C4	C5	60.000
C6	C4	H10	129.481	C6	C5	H11	129.481

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: mPW1PW91/TZVP

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	-0.138
2	C	-0.138
3	C	-0.138
4	C	-0.138
5	C	-0.138
6	C	-0.138
7	H	0.138
8	H	0.138
9	H	0.138
10	H	0.138
11	H	0.138
12	H	0.138

<r²>	100.953
(<r²>)^1/2	10.048

All results from a given calculation for C6H6 (Prismane)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Prismane)