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	hartrees
Energy at 0K	-230.579001
Energy at 298.15K	-230.586009
HF Energy	-230.579001
Nuclear repulsion energy	222.118635

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'	3362	3041	0.00	401.05	0.01	0.02
2	A₁'	1407	1273	0.00	36.27	0.03	0.06
3	A₁'	1195	1081	0.00	55.26	0.00	0.00
4	A₁'	1013	917	0.00	17.95	0.67	0.80
5	A₁"	1125	1018	0.00	0.00	0.75	0.86
6	A₁"	703	636	0.00	0.00	0.75	0.86
7	A₂'	1123	1016	0.00	0.00	0.75	0.86
8	A₂"	3350	3031	46.98	0.00	0.75	0.86
9	A₂"	1474	1334	2.36	0.00	0.75	0.86
10	A₂"	1052	951	3.22	0.00	0.75	0.86
11	E'	3345	3025	28.30	51.02	0.75	0.86
11	E'	3345	3025	28.30	51.02	0.75	0.86
12	E'	1384	1252	9.56	4.87	0.75	0.86
12	E'	1384	1252	9.56	4.87	0.75	0.86
13	E'	1030	932	1.39	4.04	0.75	0.86
13	E'	1030	932	1.39	4.04	0.75	0.86
14	E'	913	826	0.45	2.48	0.75	0.86
14	E'	913	826	0.45	2.48	0.75	0.86
15	E'	886	801	61.95	5.07	0.75	0.86
15	E'	886	801	61.95	5.07	0.75	0.86
16	E"	3332	3014	0.00	155.35	0.75	0.86
16	E"	3332	3014	0.00	155.35	0.75	0.86
17	E"	1286	1163	0.00	0.26	0.75	0.86
17	E"	1286	1163	0.00	0.27	0.75	0.86
18	E"	1119	1012	0.00	4.90	0.75	0.86
18	E"	1119	1012	0.00	4.90	0.75	0.86
19	E"	850	769	0.00	0.12	0.75	0.86
19	E"	850	769	0.00	0.12	0.75	0.86
20	E"	767	694	0.00	0.07	0.75	0.86
20	E"	767	694	0.00	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.870	0.774
C2	-0.753	-0.435	0.774
C3	0.753	-0.435	0.774
C4	0.000	0.870	-0.774
C5	0.753	-0.435	-0.774
C6	-0.753	-0.435	-0.774
H7	0.000	1.659	1.498
H8	-1.437	-0.829	1.498
H9	1.437	-0.829	1.498
H10	0.000	1.659	-1.498
H11	1.437	-0.829	-1.498
H12	-1.437	-0.829	-1.498

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5061	1.5061	1.5479	2.1597	2.1597	1.0709	2.3397	2.3397	2.4048	3.1797	3.1797
C2	1.5061		1.5061	2.1597	2.1597	1.5479	2.3397	1.0709	2.3397	3.1797	3.1797	2.4048
C3	1.5061	1.5061		2.1597	1.5479	2.1597	2.3397	2.3397	1.0709	3.1797	2.4048	3.1797
C4	1.5479	2.1597	2.1597		1.5061	1.5061	2.4048	3.1797	3.1797	1.0709	2.3397	2.3397
C5	2.1597	2.1597	1.5479	1.5061		1.5061	3.1797	3.1797	2.4048	2.3397	1.0709	2.3397
C6	2.1597	1.5479	2.1597	1.5061	1.5061		3.1797	2.4048	3.1797	2.3397	2.3397	1.0709
H7	1.0709	2.3397	2.3397	2.4048	3.1797	3.1797		2.8732	2.8732	2.9953	4.1505	4.1505
H8	2.3397	1.0709	2.3397	3.1797	3.1797	2.4048	2.8732		2.8732	4.1505	4.1505	2.9953
H9	2.3397	2.3397	1.0709	3.1797	2.4048	3.1797	2.8732	2.8732		4.1505	2.9953	4.1505
H10	2.4048	3.1797	3.1797	1.0709	2.3397	2.3397	2.9953	4.1505	4.1505		2.8732	2.8732
H11	3.1797	3.1797	2.4048	2.3397	1.0709	2.3397	4.1505	4.1505	2.9953	2.8732		2.8732
H12	3.1797	2.4048	3.1797	2.3397	2.3397	1.0709	4.1505	2.9953	4.1505	2.8732	2.8732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.667	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.667
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.517	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.667
C2	C3	C5	90.000	C2	C3	H9	129.667
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.517	C3	C1	C4	90.000
C3	C1	H7	129.667	C3	C2	C6	90.000
C3	C2	H8	129.667	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.517
C4	C1	H7	132.517	C4	C5	C6	60.000
C4	C5	H11	129.667	C4	C6	H12	129.667
C5	C3	H9	132.517	C5	C4	C6	60.000
C5	C4	H10	129.667	C5	C6	H12	129.667
C6	C2	H8	132.517	C6	C4	C5	60.000
C6	C4	H10	129.667	C6	C5	H11	129.667

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: HF/daug-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	-0.758
2	C	-0.751
3	C	-0.751
4	C	-0.758
5	C	-0.751
6	C	-0.751
7	H	1.035
8	H	0.612
9	H	0.612
10	H	1.035
11	H	0.612
12	H	0.612

<r²>	100.523
(<r²>)^1/2	10.026

All results from a given calculation for C6H6 (Prismane)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)