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	hartrees
Energy at 0K	-232.043204
Energy at 298.15K	-232.049841
HF Energy	-232.043204
Nuclear repulsion energy	220.380945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3243	3108	0.00
2	A₁'	1335	1279	0.00
3	A₁'	1139	1091	0.00
4	A₁'	955	915	0.00
5	A₁"	969	929	0.00
6	A₁"	633	606	0.00
7	A₂'	984	943	0.00
8	A₂"	3235	3100	46.21
9	A₂"	1373	1316	0.39
10	A₂"	979	938	3.80
11	E'	3228	3094	25.96
11	E'	3228	3094	25.98
12	E'	1271	1218	12.46
12	E'	1271	1218	12.46
13	E'	953	913	3.53
13	E'	953	913	3.54
14	E'	860	824	1.66
14	E'	860	824	1.65
15	E'	813	779	51.53
15	E'	813	779	51.53
16	E"	3215	3081	0.00
16	E"	3215	3081	0.00
17	E"	1169	1121	0.00
17	E"	1169	1121	0.00
18	E"	1020	978	0.00
18	E"	1020	978	0.00
19	E"	785	753	0.00
19	E"	785	753	0.00
20	E"	672	644	0.00
20	E"	672	644	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.877	0.777
C2	-0.760	-0.439	0.777
C3	0.760	-0.439	0.777
C4	0.000	0.877	-0.777
C5	0.760	-0.439	-0.777
C6	-0.760	-0.439	-0.777
H7	0.000	1.675	1.515
H8	-1.450	-0.837	1.515
H9	1.450	-0.837	1.515
H10	0.000	1.675	-1.515
H11	1.450	-0.837	-1.515
H12	-1.450	-0.837	-1.515

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5193	1.5193	1.5532	2.1727	2.1727	1.0869	2.3640	2.3640	2.4264	3.2085	3.2085
C2	1.5193		1.5193	2.1727	2.1727	1.5532	2.3640	1.0869	2.3640	3.2085	3.2085	2.4264
C3	1.5193	1.5193		2.1727	1.5532	2.1727	2.3640	2.3640	1.0869	3.2085	2.4264	3.2085
C4	1.5532	2.1727	2.1727		1.5193	1.5193	2.4264	3.2085	3.2085	1.0869	2.3640	2.3640
C5	2.1727	2.1727	1.5532	1.5193		1.5193	3.2085	3.2085	2.4264	2.3640	1.0869	2.3640
C6	2.1727	1.5532	2.1727	1.5193	1.5193		3.2085	2.4264	3.2085	2.3640	2.3640	1.0869
H7	1.0869	2.3640	2.3640	2.4264	3.2085	3.2085		2.9007	2.9007	3.0301	4.1947	4.1947
H8	2.3640	1.0869	2.3640	3.2085	3.2085	2.4264	2.9007		2.9007	4.1947	4.1947	3.0301
H9	2.3640	2.3640	1.0869	3.2085	2.4264	3.2085	2.9007	2.9007		4.1947	3.0301	4.1947
H10	2.4264	3.2085	3.2085	1.0869	2.3640	2.3640	3.0301	4.1947	4.1947		2.9007	2.9007
H11	3.2085	3.2085	2.4264	2.3640	1.0869	2.3640	4.1947	4.1947	3.0301	2.9007		2.9007
H12	3.2085	2.4264	3.2085	2.3640	2.3640	1.0869	4.1947	3.0301	4.1947	2.9007	2.9007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.454	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.454
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.797	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.454
C2	C3	C5	90.000	C2	C3	H9	129.454
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.797	C3	C1	C4	90.000
C3	C1	H7	129.454	C3	C2	C6	90.000
C3	C2	H8	129.454	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.797
C4	C1	H7	132.797	C4	C5	C6	60.000
C4	C5	H11	129.454	C4	C6	H12	129.454
C5	C3	H9	132.797	C5	C4	C6	60.000
C5	C4	H10	129.454	C5	C6	H12	129.454
C6	C2	H8	132.797	C6	C4	C5	60.000
C6	C4	H10	129.454	C6	C5	H11	129.454

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.562
2	C	0.562
3	C	0.562
4	C	0.562
5	C	0.562
6	C	0.562
7	H	-0.562
8	H	-0.562
9	H	-0.562
10	H	-0.562
11	H	-0.562
12	H	-0.562

<r²>	101.671
(<r²>)^1/2	10.083

All results from a given calculation for C6H6 (Prismane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)