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	hartrees
Energy at 0K	-231.839987
Energy at 298.15K	-231.846443
HF Energy	-231.839987
Nuclear repulsion energy	219.677621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3134	3099	0.00
2	A₁'	1271	1257	0.00
3	A₁'	1095	1083	0.00
4	A₁'	923	912	0.00
5	A₁"	952	941	0.00
6	A₁"	622	615	0.00
7	A₂'	955	944	0.00
8	A₂"	3127	3092	52.67
9	A₂"	1304	1290	0.09
10	A₂"	947	937	3.63
11	E'	3121	3086	29.41
11	E'	3120	3085	29.43
12	E'	1214	1201	13.95
12	E'	1214	1201	13.99
13	E'	904	893	2.95
13	E'	903	893	2.94
14	E'	825	816	0.48
14	E'	825	816	0.52
15	E'	789	781	48.43
15	E'	789	780	48.50
16	E"	3108	3073	0.00
16	E"	3107	3072	0.01
17	E"	1129	1116	0.00
17	E"	1128	1115	0.00
18	E"	978	967	0.00
18	E"	977	966	0.00
19	E"	751	743	0.00
19	E"	751	743	0.00
20	E"	652	644	0.00
20	E"	651	643	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	2.1805	2.1805	1.0882	2.3699	2.3699	2.4331	3.2175	3.2175
C2	1.5247		1.5247	2.1805	2.1805	1.5587	2.3699	1.0882	2.3699	3.2175	3.2175	2.4331
C3	1.5247	1.5247		2.1805	1.5587	2.1805	2.3699	2.3699	1.0882	3.2175	2.4331	3.2175
C4	1.5587	2.1805	2.1805		1.5247	1.5247	2.4331	3.2175	3.2175	1.0882	2.3699	2.3699
C5	2.1805	2.1805	1.5587	1.5247		1.5247	3.2175	3.2175	2.4331	2.3699	1.0882	2.3699
C6	2.1805	1.5587	2.1805	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	3.0383	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	3.0383
H9	2.3699	2.3699	1.0882	3.2175	2.4331	3.2175	2.9069	2.9069		4.2049	3.0383	4.2049
H10	2.4331	3.2175	3.2175	1.0882	2.3699	2.3699	3.0383	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	3.0383	2.9069		2.9069
H12	3.2175	2.4331	3.2175	2.3699	2.3699	1.0882	4.2049	3.0383	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	129.427	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.427
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.832	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.427
C2	C3	C5	90.000	C2	C3	H9	129.427
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.832	C3	C1	C4	90.000
C3	C1	H7	129.427	C3	C2	C6	90.000
C3	C2	H8	129.427	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.832
C4	C1	H7	132.832	C4	C5	C6	60.000
C4	C5	H11	129.427	C4	C6	H12	129.427
C5	C3	H9	132.832	C5	C4	C6	60.000
C5	C4	H10	129.427	C5	C6	H12	129.427
C6	C2	H8	132.832	C6	C4	C5	60.000
C6	C4	H10	129.427	C6	C5	H11	129.427

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: PBEPBEultrafine/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	-0.496
2	C	-0.540
3	C	-0.540
4	C	-0.496
5	C	-0.540
6	C	-0.540
7	H	0.489
8	H	0.544
9	H	0.544
10	H	0.489
11	H	0.544
12	H	0.544

<r²>	102.399
(<r²>)^1/2	10.119

All results from a given calculation for C6H6 (Prismane)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)