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	hartrees
Energy at 0K	-230.405108
Energy at 298.15K	-230.412169
HF Energy	-230.405108
Nuclear repulsion energy	219.253180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁'	3460	3113	0.00	318.55	0.01	0.02
2	A₁'	1395	1255	0.00	36.14	0.07	0.14
3	A₁'	1194	1074	0.00	65.66	0.00	0.00
4	A₁'	1023	921	0.00	31.28	0.58	0.74
5	A₁"	1173	1056	0.00	0.00	0.00	0.00
6	A₁"	710	639	0.00	0.00	0.00	0.00
7	A₂'	1165	1048	0.00	0.00	0.00	0.00
8	A₂"	3440	3096	46.29	0.00	0.00	0.00
9	A₂"	1447	1303	2.80	0.00	0.00	0.00
10	A₂"	1052	947	6.77	0.00	0.00	0.00
11	E'	3434	3090	23.72	44.03	0.75	0.86
11	E'	3434	3090	23.72	44.03	0.75	0.86
12	E'	1386	1247	10.80	3.25	0.75	0.86
12	E'	1386	1247	10.80	3.25	0.75	0.86
13	E'	1059	953	1.02	7.75	0.75	0.86
13	E'	1059	953	1.02	7.75	0.75	0.86
14	E'	916	824	4.09	7.81	0.75	0.86
14	E'	916	824	4.09	7.81	0.75	0.86
15	E'	892	803	88.08	14.07	0.75	0.86
15	E'	892	803	88.08	14.07	0.75	0.86
16	E"	3421	3078	0.00	119.13	0.75	0.86
16	E"	3421	3078	0.00	119.13	0.75	0.86
17	E"	1304	1174	0.00	0.16	0.75	0.86
17	E"	1304	1174	0.00	0.16	0.75	0.86
18	E"	1145	1030	0.00	7.62	0.75	0.86
18	E"	1145	1030	0.00	7.62	0.75	0.86
19	E"	872	785	0.00	3.23	0.75	0.86
19	E"	872	785	0.00	3.23	0.75	0.86
20	E"	805	724	0.00	0.02	0.75	0.86
20	E"	805	724	0.00	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.886	0.782
C2	-0.767	-0.443	0.782
C3	0.767	-0.443	0.782
C4	0.000	0.886	-0.782
C5	0.767	-0.443	-0.782
C6	-0.767	-0.443	-0.782
H7	0.000	1.679	1.497
H8	-1.454	-0.839	1.497
H9	1.454	-0.839	1.497
H10	0.000	1.679	-1.497
H11	1.454	-0.839	-1.497
H12	-1.454	-0.839	-1.497

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5348	1.5348	1.5645	2.1916	2.1916	1.0676	2.3670	2.3670	2.4136	3.2075	3.2075
C2	1.5348		1.5348	2.1916	2.1916	1.5645	2.3670	1.0676	2.3670	3.2075	3.2075	2.4136
C3	1.5348	1.5348		2.1916	1.5645	2.1916	2.3670	2.3670	1.0676	3.2075	2.4136	3.2075
C4	1.5645	2.1916	2.1916		1.5348	1.5348	2.4136	3.2075	3.2075	1.0676	2.3670	2.3670
C5	2.1916	2.1916	1.5645	1.5348		1.5348	3.2075	3.2075	2.4136	2.3670	1.0676	2.3670
C6	2.1916	1.5645	2.1916	1.5348	1.5348		3.2075	2.4136	3.2075	2.3670	2.3670	1.0676
H7	1.0676	2.3670	2.3670	2.4136	3.2075	3.2075		2.9078	2.9078	2.9948	4.1742	4.1742
H8	2.3670	1.0676	2.3670	3.2075	3.2075	2.4136	2.9078		2.9078	4.1742	4.1742	2.9948
H9	2.3670	2.3670	1.0676	3.2075	2.4136	3.2075	2.9078	2.9078		4.1742	2.9948	4.1742
H10	2.4136	3.2075	3.2075	1.0676	2.3670	2.3670	2.9948	4.1742	4.1742		2.9078	2.9078
H11	3.2075	3.2075	2.4136	2.3670	1.0676	2.3670	4.1742	4.1742	2.9948	2.9078		2.9078
H12	3.2075	2.4136	3.2075	2.3670	2.3670	1.0676	4.1742	2.9948	4.1742	2.9078	2.9078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	130.017	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	130.017
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.056	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	130.017
C2	C3	C5	90.000	C2	C3	H9	130.017
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.056	C3	C1	C4	90.000
C3	C1	H7	130.017	C3	C2	C6	90.000
C3	C2	H8	130.017	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.056
C4	C1	H7	132.056	C4	C5	C6	60.000
C4	C5	H11	130.017	C4	C6	H12	130.017
C5	C3	H9	132.056	C5	C4	C6	60.000
C5	C4	H10	130.017	C5	C6	H12	130.017
C6	C2	H8	132.056	C6	C4	C5	60.000
C6	C4	H10	130.017	C6	C5	H11	130.017

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: HF/LANL2DZ

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	-0.238
2	C	-0.238
3	C	-0.238
4	C	-0.238
5	C	-0.238
6	C	-0.238
7	H	0.238
8	H	0.238
9	H	0.238
10	H	0.238
11	H	0.238
12	H	0.238

<r²>	102.804
(<r²>)^1/2	10.139

All results from a given calculation for C6H6 (Prismane)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)