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	hartrees
Energy at 0K	-232.066002
Energy at 298.15K	-232.072682
HF Energy	-232.066002
Nuclear repulsion energy	221.180429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3246	3246	3.72
2	A₁'	1321	1321	0.01
3	A₁'	1138	1138	0.00
4	A₁'	964	964	0.00
5	A₁"	1017	1017	0.00
6	A₁"	650	650	0.00
7	A₂'	1020	1020	0.00
8	A₂"	3236	3236	32.42
9	A₂"	987	987	3.70
10	E'	3229	3229	17.35
11	E'	3223	3223	20.84
11	E'	1284	1284	12.76
12	E'	953	953	1.41
12	E'	952	952	1.99
13	E'	869	869	0.52
13	E'	867	867	0.20
14	E'	828	828	55.95
14	E'	826	826	55.37
15	E"	3218	3218	5.63
15	E"	3212	3212	0.00
16	E"	1284	1284	13.20
16	E"	1199	1199	0.00
17	E"	1197	1197	0.00
17	E"	1030	1030	0.00
18	E"	1030	1030	0.00
18	E"	787	787	0.00
19	E"	787	787	0.00
19	E"	699	699	0.00
20	E"	695	695	0.00
20	E₂"	1370	1370	0.26

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	1.666	1.507
H8	-1.443	-0.833	1.507
H9	1.443	-0.833	1.507
H10	0.000	1.666	-1.507
H11	1.443	-0.833	-1.507
H12	-1.443	-0.833	-1.507

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5141	1.5141	1.5502	2.1669	2.1669	1.0783	2.3518	2.3518	2.4157	3.1943	3.1943
C2	1.5141		1.5141	2.1669	2.1669	1.5502	2.3518	1.0783	2.3518	3.1943	3.1943	2.4157
C3	1.5141	1.5141		2.1669	1.5502	2.1669	2.3518	2.3518	1.0783	3.1943	2.4157	3.1943
C4	1.5502	2.1669	2.1669		1.5141	1.5141	2.4157	3.1943	3.1943	1.0783	2.3518	2.3518
C5	2.1669	2.1669	1.5502	1.5141		1.5141	3.1943	3.1943	2.4157	2.3518	1.0783	2.3518
C6	2.1669	1.5502	2.1669	1.5141	1.5141		3.1943	2.4157	3.1943	2.3518	2.3518	1.0783
H7	1.0783	2.3518	2.3518	2.4157	3.1943	3.1943		2.8852	2.8852	3.0144	4.1726	4.1726
H8	2.3518	1.0783	2.3518	3.1943	3.1943	2.4157	2.8852		2.8852	4.1726	4.1726	3.0144
H9	2.3518	2.3518	1.0783	3.1943	2.4157	3.1943	2.8852	2.8852		4.1726	3.0144	4.1726
H10	2.4157	3.1943	3.1943	1.0783	2.3518	2.3518	3.0144	4.1726	4.1726		2.8852	2.8852
H11	3.1943	3.1943	2.4157	2.3518	1.0783	2.3518	4.1726	4.1726	3.0144	2.8852		2.8852
H12	3.1943	2.4157	3.1943	2.3518	2.3518	1.0783	4.1726	3.0144	4.1726	2.8852	2.8852

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	132.761	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	132.761	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	132.761
C4	C1	H7	132.761	C4	C5	C6	60.000
C4	C5	H11	129.481	C4	C6	H12	129.481
C5	C3	H9	132.761	C5	C4	C6	60.000
C5	C4	H10	129.481	C5	C6	H12	129.481
C6	C2	H8	132.761	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: wB97X-D/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	-0.995
2	C	-0.773
3	C	-0.773
4	C	-0.995
5	C	-0.773
6	C	-0.773
7	H	1.163
8	H	0.689
9	H	0.689
10	H	1.163
11	H	0.689
12	H	0.689

<r²>	100.961
(<r²>)^1/2	10.048

All results from a given calculation for C6H6 (Prismane)

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)