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	hartrees
Energy at 0K	-231.840033
Energy at 298.15K	-231.846494
HF Energy	-231.840033
Nuclear repulsion energy	219.679491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3135	3115	0.03
2	A₁'	1272	1264	0.00
3	A₁'	1095	1088	0.00
4	A₁'	923	917	0.00
5	A₁"	952	946	0.00
6	A₁"	622	618	0.00
7	A₂'	955	949	0.00
8	A₂"	3129	3108	52.68
9	A₂"	1306	1297	0.09
10	A₂"	948	942	3.63
11	E'	3122	3102	29.45
11	E'	3121	3101	29.39
12	E'	1216	1208	13.77
12	E'	1215	1207	13.91
13	E'	905	899	3.12
13	E'	905	899	3.08
14	E'	827	821	0.75
14	E'	826	821	0.61
15	E'	790	785	48.32
15	E'	790	785	48.27
16	E"	3109	3089	0.00
16	E"	3108	3088	0.04
17	E"	1129	1122	0.00
17	E"	1129	1122	0.00
18	E"	979	972	0.00
18	E"	978	972	0.00
19	E"	753	748	0.00
19	E"	752	747	0.00
20	E"	652	648	0.00
20	E"	651	647	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		1.5247	1.5247	1.5587	2.1804	2.1804	1.0882	2.3699	2.3699	2.4331	3.2175	3.2175
C2	1.5247		1.5247	2.1804	2.1804	1.5587	2.3699	1.0882	2.3699	3.2175	3.2175	2.4331
C3	1.5247	1.5247		2.1804	1.5587	2.1804	2.3699	2.3699	1.0882	3.2175	2.4331	3.2175
C4	1.5587	2.1804	2.1804		1.5247	1.5247	2.4331	3.2175	3.2175	1.0882	2.3699	2.3699
C5	2.1804	2.1804	1.5587	1.5247		1.5247	3.2175	3.2175	2.4331	2.3699	1.0882	2.3699
C6	2.1804	1.5587	2.1804	1.5247	1.5247		3.2175	2.4331	3.2175	2.3699	2.3699	1.0882
H7	1.0882	2.3699	2.3699	2.4331	3.2175	3.2175		2.9069	2.9069	3.0382	4.2049	4.2049
H8	2.3699	1.0882	2.3699	3.2175	3.2175	2.4331	2.9069		2.9069	4.2049	4.2049	3.0382
H9	2.3699	2.3699	1.0882	3.2175	2.4331	3.2175	2.9069	2.9069		4.2049	3.0382	4.2049
H10	2.4331	3.2175	3.2175	1.0882	2.3699	2.3699	3.0382	4.2049	4.2049		2.9069	2.9069
H11	3.2175	3.2175	2.4331	2.3699	1.0882	2.3699	4.2049	4.2049	3.0382	2.9069		2.9069
H12	3.2175	2.4331	3.2175	2.3699	2.3699	1.0882	4.2049	3.0382	4.2049	2.9069	2.9069

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.429	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.429
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.830	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.429
C2	C3	C5	90.000	C2	C3	H9	129.429
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.830	C3	C1	C4	90.000
C3	C1	H7	129.429	C3	C2	C6	90.000
C3	C2	H8	129.429	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.830
C4	C1	H7	132.830	C4	C5	C6	60.000
C4	C5	H11	129.429	C4	C6	H12	129.429
C5	C3	H9	132.830	C5	C4	C6	60.000
C5	C4	H10	129.429	C5	C6	H12	129.429
C6	C2	H8	132.830	C6	C4	C5	60.000
C6	C4	H10	129.429	C6	C5	H11	129.429

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: PBEPBE/aug-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	-0.493
2	C	-0.542
3	C	-0.542
4	C	-0.493
5	C	-0.542
6	C	-0.542
7	H	0.490
8	H	0.544
9	H	0.544
10	H	0.490
11	H	0.544
12	H	0.544

<r²>	102.397
(<r²>)^1/2	10.119

All results from a given calculation for C6H6 (Prismane)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)