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	hartrees
Energy at 0K	-231.826584
Energy at 298.15K	-231.833267
HF Energy	-231.826584
Nuclear repulsion energy	220.979522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3246	3099	0.00
2	A₁'	1341	1281	0.00
3	A₁'	1142	1090	0.00
4	A₁'	965	921	0.00
5	A₁"	1006	961	0.00
6	A₁"	647	618	0.00
7	A₂'	1007	961	0.00
8	A₂"	3238	3091	47.22
9	A₂"	1383	1321	0.02
10	A₂"	992	947	3.81
11	E'	3231	3085	26.94
11	E'	3231	3085	26.94
12	E'	1283	1225	15.09
12	E'	1283	1225	15.08
13	E'	966	922	3.10
13	E'	966	922	3.10
14	E'	871	832	0.85
14	E'	871	832	0.86
15	E'	831	794	62.62
15	E'	831	794	62.62
16	E"	3218	3073	0.00
16	E"	3218	3073	0.00
17	E"	1187	1133	0.00
17	E"	1187	1133	0.00
18	E"	1030	984	0.00
18	E"	1030	984	0.00
19	E"	797	761	0.00
19	E"	797	761	0.00
20	E"	688	657	0.00
20	E"	688	657	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.875	0.775
C2	-0.757	-0.437	0.775
C3	0.757	-0.437	0.775
C4	0.000	0.875	-0.775
C5	0.757	-0.437	-0.775
C6	-0.757	-0.437	-0.775
H7	0.000	1.671	1.510
H8	-1.447	-0.835	1.510
H9	1.447	-0.835	1.510
H10	0.000	1.671	-1.510
H11	1.447	-0.835	-1.510
H12	-1.447	-0.835	-1.510

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5148	1.5148	1.5496	2.1670	2.1670	1.0840	2.3577	2.3577	2.4199	3.1999	3.1999
C2	1.5148		1.5148	2.1670	2.1670	1.5496	2.3577	1.0840	2.3577	3.1999	3.1999	2.4199
C3	1.5148	1.5148		2.1670	1.5496	2.1670	2.3577	2.3577	1.0840	3.1999	2.4199	3.1999
C4	1.5496	2.1670	2.1670		1.5148	1.5148	2.4199	3.1999	3.1999	1.0840	2.3577	2.3577
C5	2.1670	2.1670	1.5496	1.5148		1.5148	3.1999	3.1999	2.4199	2.3577	1.0840	2.3577
C6	2.1670	1.5496	2.1670	1.5148	1.5148		3.1999	2.4199	3.1999	2.3577	2.3577	1.0840
H7	1.0840	2.3577	2.3577	2.4199	3.1999	3.1999		2.8938	2.8938	3.0208	4.1832	4.1832
H8	2.3577	1.0840	2.3577	3.1999	3.1999	2.4199	2.8938		2.8938	4.1832	4.1832	3.0208
H9	2.3577	2.3577	1.0840	3.1999	2.4199	3.1999	2.8938	2.8938		4.1832	3.0208	4.1832
H10	2.4199	3.1999	3.1999	1.0840	2.3577	2.3577	3.0208	4.1832	4.1832		2.8938	2.8938
H11	3.1999	3.1999	2.4199	2.3577	1.0840	2.3577	4.1832	4.1832	3.0208	2.8938		2.8938
H12	3.1999	2.4199	3.1999	2.3577	2.3577	1.0840	4.1832	3.0208	4.1832	2.8938	2.8938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.499	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.499
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.738	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.499
C2	C3	C5	90.000	C2	C3	H9	129.499
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.738	C3	C1	C4	90.000
C3	C1	H7	129.499	C3	C2	C6	90.000
C3	C2	H8	129.499	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.738
C4	C1	H7	132.738	C4	C5	C6	60.000
C4	C5	H11	129.499	C4	C6	H12	129.499
C5	C3	H9	132.738	C5	C4	C6	60.000
C5	C4	H10	129.499	C5	C6	H12	129.499
C6	C2	H8	132.738	C6	C4	C5	60.000
C6	C4	H10	129.499	C6	C5	H11	129.499

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: HSEh1PBE/6-31+G**

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	-0.148
2	C	-0.148
3	C	-0.148
4	C	-0.148
5	C	-0.148
6	C	-0.148
7	H	0.148
8	H	0.148
9	H	0.148
10	H	0.148
11	H	0.148
12	H	0.148

<r²>	101.265
(<r²>)^1/2	10.063

All results from a given calculation for C6H6 (Prismane)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Prismane)