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	hartrees
Energy at 0K	-232.093462
Energy at 298.15K	-232.100121
HF Energy	-232.093462
Nuclear repulsion energy	221.386818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3235	3235	0.01
2	A₁'	1328	1328	0.00
3	A₁'	1138	1138	0.00
4	A₁'	959	959	0.00
5	A₁"	1006	1006	0.00
6	A₁"	649	649	0.00
7	A₂'	1009	1009	0.00
8	A₂"	3226	3226	40.52
9	A₂"	1369	1369	0.22
10	A₂"	987	987	3.69
11	E'	3220	3220	22.44
11	E'	3220	3220	22.46
12	E'	1273	1273	13.24
12	E'	1273	1273	13.29
13	E'	953	953	2.96
13	E'	953	953	2.88
14	E'	863	863	0.67
14	E'	862	862	0.55
15	E'	825	825	52.46
15	E'	825	825	52.49
16	E"	3208	3208	0.01
16	E"	3207	3207	0.00
17	E"	1181	1181	0.00
17	E"	1181	1181	0.00
18	E"	1027	1027	0.00
18	E"	1026	1026	0.00
19	E"	791	791	0.00
19	E"	790	790	0.00
20	E"	687	687	0.00
20	E"	687	687	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.873	0.774
C2	-0.756	-0.437	0.774
C3	0.756	-0.437	0.774
C4	0.000	0.873	-0.774
C5	0.756	-0.437	-0.774
C6	-0.756	-0.437	-0.774
H7	0.000	1.665	1.507
H8	-1.442	-0.832	1.507
H9	1.442	-0.832	1.507
H10	0.000	1.665	-1.507
H11	1.442	-0.832	-1.507
H12	-1.442	-0.832	-1.507

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5122	1.5122	1.5483	2.1643	2.1643	1.0791	2.3505	2.3505	2.4149	3.1926	3.1926
C2	1.5122		1.5122	2.1643	2.1643	1.5483	2.3505	1.0791	2.3505	3.1926	3.1926	2.4149
C3	1.5122	1.5122		2.1643	1.5483	2.1643	2.3505	2.3505	1.0791	3.1926	2.4149	3.1926
C4	1.5483	2.1643	2.1643		1.5122	1.5122	2.4149	3.1926	3.1926	1.0791	2.3505	2.3505
C5	2.1643	2.1643	1.5483	1.5122		1.5122	3.1926	3.1926	2.4149	2.3505	1.0791	2.3505
C6	2.1643	1.5483	2.1643	1.5122	1.5122		3.1926	2.4149	3.1926	2.3505	2.3505	1.0791
H7	1.0791	2.3505	2.3505	2.4149	3.1926	3.1926		2.8837	2.8837	3.0145	4.1716	4.1716
H8	2.3505	1.0791	2.3505	3.1926	3.1926	2.4149	2.8837		2.8837	4.1716	4.1716	3.0145
H9	2.3505	2.3505	1.0791	3.1926	2.4149	3.1926	2.8837	2.8837		4.1716	3.0145	4.1716
H10	2.4149	3.1926	3.1926	1.0791	2.3505	2.3505	3.0145	4.1716	4.1716		2.8837	2.8837
H11	3.1926	3.1926	2.4149	2.3505	1.0791	2.3505	4.1716	4.1716	3.0145	2.8837		2.8837
H12	3.1926	2.4149	3.1926	2.3505	2.3505	1.0791	4.1716	3.0145	4.1716	2.8837	2.8837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.456	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.456
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.795	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.456
C2	C3	C5	90.000	C2	C3	H9	129.456
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.795	C3	C1	C4	90.000
C3	C1	H7	129.456	C3	C2	C6	90.000
C3	C2	H8	129.456	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.795
C4	C1	H7	132.795	C4	C5	C6	60.000
C4	C5	H11	129.456	C4	C6	H12	129.456
C5	C3	H9	132.795	C5	C4	C6	60.000
C5	C4	H10	129.456	C5	C6	H12	129.456
C6	C2	H8	132.795	C6	C4	C5	60.000
C6	C4	H10	129.456	C6	C5	H11	129.456

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: mPW1PW91/daug-cc-pVTZ

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	-0.760
2	C	-0.574
3	C	-0.574
4	C	-0.760
5	C	-0.574
6	C	-0.574
7	H	0.843
8	H	0.532
9	H	0.532
10	H	0.843
11	H	0.532
12	H	0.532

<r²>	100.869
(<r²>)^1/2	10.043

All results from a given calculation for C6H6 (Prismane)

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)