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	hartrees
Energy at 0K	-231.915287
Energy at 298.15K	-231.921760
HF Energy	-231.915287
Nuclear repulsion energy	219.046042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3152	3125	0.00
2	A₁'	1284	1273	0.00
3	A₁'	1091	1082	0.00
4	A₁'	913	905	0.00
5	A₁"	958	950	0.00
6	A₁"	626	621	0.00
7	A₂'	952	944	0.00
8	A₂"	3145	3119	77.83
9	A₂"	1321	1310	0.01
10	A₂"	943	935	2.09
11	E'	3138	3112	44.04
11	E'	3138	3112	44.04
12	E'	1226	1215	9.15
12	E'	1226	1215	9.14
13	E'	920	913	2.15
13	E'	920	913	2.15
14	E'	817	810	1.82
14	E'	817	810	1.82
15	E'	788	782	40.45
15	E'	788	782	40.46
16	E"	3124	3098	0.00
16	E"	3124	3098	0.00
17	E"	1132	1122	0.00
17	E"	1132	1122	0.00
18	E"	993	985	0.00
18	E"	993	985	0.00
19	E"	765	758	0.00
19	E"	765	758	0.00
20	E"	658	653	0.00
20	E"	658	653	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.882	0.782
C2	-0.764	-0.441	0.782
C3	0.764	-0.441	0.782
C4	0.000	0.882	-0.782
C5	0.764	-0.441	-0.782
C6	-0.764	-0.441	-0.782
H7	0.000	1.684	1.526
H8	-1.459	-0.842	1.526
H9	1.459	-0.842	1.526
H10	0.000	1.684	-1.526
H11	1.459	-0.842	-1.526
H12	-1.459	-0.842	-1.526

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5278	1.5278	1.5633	2.1859	2.1859	1.0944	2.3780	2.3780	2.4432	3.2290	3.2290
C2	1.5278		1.5279	2.1859	2.1859	1.5633	2.3780	1.0944	2.3780	3.2290	3.2290	2.4432
C3	1.5278	1.5279		2.1859	1.5633	2.1859	2.3780	2.3780	1.0944	3.2290	2.4432	3.2290
C4	1.5633	2.1859	2.1859		1.5278	1.5278	2.4432	3.2290	3.2290	1.0944	2.3780	2.3780
C5	2.1859	2.1859	1.5633	1.5278		1.5279	3.2290	3.2290	2.4432	2.3780	1.0944	2.3780
C6	2.1859	1.5633	2.1859	1.5278	1.5279		3.2290	2.4432	3.2290	2.3780	2.3780	1.0944
H7	1.0944	2.3780	2.3780	2.4432	3.2290	3.2290		2.9173	2.9173	3.0523	4.2222	4.2222
H8	2.3780	1.0944	2.3780	3.2290	3.2290	2.4432	2.9173		2.9173	4.2222	4.2222	3.0523
H9	2.3780	2.3780	1.0944	3.2290	2.4432	3.2290	2.9173	2.9173		4.2222	3.0523	4.2222
H10	2.4432	3.2290	3.2290	1.0944	2.3780	2.3780	3.0523	4.2222	4.2222		2.9173	2.9173
H11	3.2290	3.2290	2.4432	2.3780	1.0944	2.3780	4.2222	4.2222	3.0523	2.9173		2.9173
H12	3.2290	2.4432	3.2290	2.3780	2.3780	1.0944	4.2222	3.0523	4.2222	2.9173	2.9173

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.405	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.405
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.862	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.405
C2	C3	C5	90.000	C2	C3	H9	129.405
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.862	C3	C1	C4	90.000
C3	C1	H7	129.405	C3	C2	C6	90.000
C3	C2	H8	129.405	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.862
C4	C1	H7	132.862	C4	C5	C6	60.000
C4	C5	H11	129.405	C4	C6	H12	129.405
C5	C3	H9	132.862	C5	C4	C6	60.000
C5	C4	H10	129.405	C5	C6	H12	129.405
C6	C2	H8	132.862	C6	C4	C5	60.000
C6	C4	H10	129.405	C6	C5	H11	129.405

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B97D3/cc-pVDZ

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	0.043
2	C	0.043
3	C	0.043
4	C	0.043
5	C	0.043
6	C	0.043
7	H	-0.043
8	H	-0.043
9	H	-0.043
10	H	-0.043
11	H	-0.043
12	H	-0.043

<r²>	102.667
(<r²>)^1/2	10.132

All results from a given calculation for C6H6 (Prismane)

using model chemistry: B97D3/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)