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	hartrees
Energy at 0K	-231.837601
Energy at 298.15K	-231.844071
HF Energy	-231.837601
Nuclear repulsion energy	219.699841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3137	3115	0.00
2	A₁'	1274	1265	0.00
3	A₁'	1096	1089	0.00
4	A₁'	924	917	0.00
5	A₁"	956	950	0.00
6	A₁"	623	619	0.00
7	A₂'	957	951	0.00
8	A₂"	3130	3109	56.28
9	A₂"	1308	1299	0.01
10	A₂"	948	941	3.47
11	E'	3124	3102	31.63
11	E'	3124	3102	31.63
12	E'	1216	1208	12.59
12	E'	1216	1208	12.59
13	E'	907	901	2.01
13	E'	907	901	2.01
14	E'	826	820	0.63
14	E'	826	820	0.63
15	E'	792	787	47.93
15	E'	792	787	47.93
16	E"	3111	3090	0.00
16	E"	3111	3090	0.00
17	E"	1130	1123	0.00
17	E"	1130	1123	0.00
18	E"	980	974	0.00
18	E"	980	974	0.00
19	E"	755	750	0.00
19	E"	755	750	0.00
20	E"	655	651	0.00
20	E"	655	651	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.880	0.779
C2	-0.762	-0.440	0.779
C3	0.762	-0.440	0.779
C4	0.000	0.880	-0.779
C5	0.762	-0.440	-0.779
C6	-0.762	-0.440	-0.779
H7	0.000	1.678	1.519
H8	-1.453	-0.839	1.519
H9	1.453	-0.839	1.519
H10	0.000	1.678	-1.519
H11	1.453	-0.839	-1.519
H12	-1.453	-0.839	-1.519

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5245	1.5245	1.5587	2.1803	2.1803	1.0880	2.3695	2.3695	2.4330	3.2172	3.2172
C2	1.5245		1.5245	2.1803	2.1803	1.5587	2.3695	1.0880	2.3695	3.2172	3.2172	2.4330
C3	1.5245	1.5245		2.1803	1.5587	2.1803	2.3695	2.3695	1.0880	3.2172	2.4330	3.2172
C4	1.5587	2.1803	2.1803		1.5245	1.5245	2.4330	3.2172	3.2172	1.0880	2.3695	2.3695
C5	2.1803	2.1803	1.5587	1.5245		1.5245	3.2172	3.2172	2.4330	2.3695	1.0880	2.3695
C6	2.1803	1.5587	2.1803	1.5245	1.5245		3.2172	2.4330	3.2172	2.3695	2.3695	1.0880
H7	1.0880	2.3695	2.3695	2.4330	3.2172	3.2172		2.9064	2.9064	3.0381	4.2045	4.2045
H8	2.3695	1.0880	2.3695	3.2172	3.2172	2.4330	2.9064		2.9064	4.2045	4.2045	3.0381
H9	2.3695	2.3695	1.0880	3.2172	2.4330	3.2172	2.9064	2.9064		4.2045	3.0381	4.2045
H10	2.4330	3.2172	3.2172	1.0880	2.3695	2.3695	3.0381	4.2045	4.2045		2.9064	2.9064
H11	3.2172	3.2172	2.4330	2.3695	1.0880	2.3695	4.2045	4.2045	3.0381	2.9064		2.9064
H12	3.2172	2.4330	3.2172	2.3695	2.3695	1.0880	4.2045	3.0381	4.2045	2.9064	2.9064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.426	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.426
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.834	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.426
C2	C3	C5	90.000	C2	C3	H9	129.426
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.834	C3	C1	C4	90.000
C3	C1	H7	129.426	C3	C2	C6	90.000
C3	C2	H8	129.426	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.834
C4	C1	H7	132.834	C4	C5	C6	60.000
C4	C5	H11	129.426	C4	C6	H12	129.426
C5	C3	H9	132.834	C5	C4	C6	60.000
C5	C4	H10	129.426	C5	C6	H12	129.426
C6	C2	H8	132.834	C6	C4	C5	60.000
C6	C4	H10	129.426	C6	C5	H11	129.426

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: PBEPBEultrafine/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	-0.092
2	C	-0.092
3	C	-0.092
4	C	-0.092
5	C	-0.092
6	C	-0.092
7	H	0.092
8	H	0.092
9	H	0.092
10	H	0.092
11	H	0.092
12	H	0.092

<r²>	102.278
(<r²>)^1/2	10.113

All results from a given calculation for C6H6 (Prismane)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)