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	hartrees
Energy at 0K	-230.768983
Energy at 298.15K	-230.775634
HF Energy	-230.768983
Nuclear repulsion energy	217.155226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3276	3161	0.00
2	A₁'	1248	1204	0.00
3	A₁'	1107	1068	0.00
4	A₁'	948	915	0.00
5	A₁"	1054	1017	0.00
6	A₁"	641	619	0.00
7	A₂'	1047	1011	0.00
8	A₂"	3260	3146	39.50
9	A₂"	1292	1247	0.30
10	A₂"	962	929	3.64
11	E'	3251	3137	16.64
11	E'	3251	3137	16.64
12	E'	1249	1205	16.76
12	E'	1249	1205	16.76
13	E'	945	911	3.92
13	E'	945	911	3.92
14	E'	833	804	0.85
14	E'	833	804	0.85
15	E'	816	787	55.15
15	E'	816	787	55.15
16	E"	3240	3126	0.00
16	E"	3240	3126	0.00
17	E"	1181	1139	0.00
17	E"	1181	1139	0.00
18	E"	1031	994	0.00
18	E"	1031	994	0.00
19	E"	780	752	0.00
19	E"	780	752	0.00
20	E"	726	701	0.00
20	E"	726	701	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.895	0.790
C2	-0.775	-0.447	0.790
C3	0.775	-0.447	0.790
C4	0.000	0.895	-0.790
C5	0.775	-0.447	-0.790
C6	-0.775	-0.447	-0.790
H7	0.000	1.697	1.509
H8	-1.469	-0.848	1.509
H9	1.469	-0.848	1.509
H10	0.000	1.697	-1.509
H11	1.469	-0.848	-1.509
H12	-1.469	-0.848	-1.509

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5499	1.5499	1.5794	2.2129	2.2129	1.0775	2.3908	2.3908	2.4349	3.2379	3.2379
C2	1.5499		1.5499	2.2129	2.2129	1.5794	2.3908	1.0775	2.3908	3.2379	3.2379	2.4349
C3	1.5499	1.5499		2.2129	1.5794	2.2129	2.3908	2.3908	1.0775	3.2379	2.4349	3.2379
C4	1.5794	2.2129	2.2129		1.5499	1.5499	2.4349	3.2379	3.2379	1.0775	2.3908	2.3908
C5	2.2129	2.2129	1.5794	1.5499		1.5499	3.2379	3.2379	2.4349	2.3908	1.0775	2.3908
C6	2.2129	1.5794	2.2129	1.5499	1.5499		3.2379	2.4349	3.2379	2.3908	2.3908	1.0775
H7	1.0775	2.3908	2.3908	2.4349	3.2379	3.2379		2.9389	2.9389	3.0187	4.2130	4.2130
H8	2.3908	1.0775	2.3908	3.2379	3.2379	2.4349	2.9389		2.9389	4.2130	4.2130	3.0187
H9	2.3908	2.3908	1.0775	3.2379	2.4349	3.2379	2.9389	2.9389		4.2130	3.0187	4.2130
H10	2.4349	3.2379	3.2379	1.0775	2.3908	2.3908	3.0187	4.2130	4.2130		2.9389	2.9389
H11	3.2379	3.2379	2.4349	2.3908	1.0775	2.3908	4.2130	4.2130	3.0187	2.9389		2.9389
H12	3.2379	2.4349	3.2379	2.3908	2.3908	1.0775	4.2130	3.0187	4.2130	2.9389	2.9389

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	130.131	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	130.131
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	131.905	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	130.131
C2	C3	C5	90.000	C2	C3	H9	130.131
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	131.905	C3	C1	C4	90.000
C3	C1	H7	130.131	C3	C2	C6	90.000
C3	C2	H8	130.131	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	131.905
C4	C1	H7	131.905	C4	C5	C6	60.000
C4	C5	H11	130.131	C4	C6	H12	130.131
C5	C3	H9	131.905	C5	C4	C6	60.000
C5	C4	H10	130.131	C5	C6	H12	130.131
C6	C2	H8	131.905	C6	C4	C5	60.000
C6	C4	H10	130.131	C6	C5	H11	130.131

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B3LYPultrafine/3-21G

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	-0.156
2	C	-0.156
3	C	-0.156
4	C	-0.156
5	C	-0.156
6	C	-0.156
7	H	0.156
8	H	0.156
9	H	0.156
10	H	0.156
11	H	0.156
12	H	0.156

<r²>	103.762
(<r²>)^1/2	10.186

All results from a given calculation for C6H6 (Prismane)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Prismane)