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	hartrees
Energy at 0K	-230.528735
Energy at 298.15K	-230.535741
HF Energy	-230.528735
Nuclear repulsion energy	221.159560

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'	3368	3072	0.00	410.48	0.01	0.02
2	A₁'	1412	1288	0.00	37.98	0.03	0.06
3	A₁'	1195	1090	0.00	57.10	0.00	0.00
4	A₁'	1009	921	0.00	18.29	0.69	0.82
5	A₁"	693	632	0.00	0.00	0.75	0.86
6	A₂"	3356	3061	49.50	0.01	0.75	0.86
7	A₂"	1474	1344	2.66	0.00	0.75	0.86
8	A₂"	1045	953	3.17	0.00	0.75	0.86
9	E'	3351	3056	29.38	53.01	0.75	0.86
10	E'	3350	3056	29.37	53.06	0.75	0.86
11	E'	1379	1258	8.96	4.99	0.75	0.86
11	E'	1379	1258	8.95	4.99	0.75	0.86
12	E'	1027	936	2.11	4.76	0.75	0.86
12	E'	1027	936	2.14	4.77	0.75	0.86
13	E'	910	830	0.04	1.76	0.75	0.86
13	E'	910	830	0.05	1.75	0.75	0.86
14	E'	877	800	61.89	5.64	0.75	0.86
14	E'	877	800	61.88	5.65	0.75	0.86
15	E"	3338	3044	0.00	161.62	0.75	0.86
15	E"	3337	3043	0.00	161.61	0.75	0.86
16	E"	1272	1160	0.00	0.32	0.75	0.86
16	E"	1269	1157	0.00	0.31	0.75	0.86
17	E"	1112	1015	0.00	5.01	0.75	0.86
17	E"	1112	1014	0.00	5.02	0.75	0.86
18	E"	1099	1002	0.00	0.00	0.75	0.86
18	E"	1099	1002	0.00	0.00	0.75	0.86
19	E"	847	772	0.00	0.12	0.75	0.86
19	E"	847	772	0.00	0.12	0.75	0.86
20	E"	755	689	0.00	0.03	0.75	0.86
20	E"	755	689	0.00	0.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.874	0.776
C2	-0.756	-0.437	0.776
C3	0.756	-0.437	0.776
C4	0.000	0.874	-0.776
C5	0.756	-0.437	-0.776
C6	-0.756	-0.437	-0.776
H7	0.000	1.668	1.505
H8	-1.444	-0.834	1.505
H9	1.444	-0.834	1.505
H10	0.000	1.668	-1.505
H11	1.444	-0.834	-1.505
H12	-1.444	-0.834	-1.505

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5129	1.5129	1.5525	2.1678	2.1678	1.0779	2.3521	2.3521	2.4156	3.1946	3.1946
C2	1.5129		1.5130	2.1678	2.1678	1.5525	2.3521	1.0779	2.3521	3.1946	3.1946	2.4156
C3	1.5129	1.5130		2.1678	1.5525	2.1678	2.3521	2.3521	1.0779	3.1946	2.4156	3.1946
C4	1.5525	2.1678	2.1678		1.5129	1.5129	2.4156	3.1946	3.1946	1.0779	2.3521	2.3521
C5	2.1678	2.1678	1.5525	1.5129		1.5130	3.1946	3.1946	2.4156	2.3521	1.0779	2.3521
C6	2.1678	1.5525	2.1678	1.5129	1.5130		3.1946	2.4156	3.1946	2.3521	2.3521	1.0779
H7	1.0779	2.3521	2.3521	2.4156	3.1946	3.1946		2.8888	2.8888	3.0100	4.1719	4.1719
H8	2.3521	1.0779	2.3521	3.1946	3.1946	2.4156	2.8888		2.8888	4.1719	4.1719	3.0100
H9	2.3521	2.3521	1.0779	3.1946	2.4156	3.1946	2.8888	2.8888		4.1719	3.0100	4.1719
H10	2.4156	3.1946	3.1946	1.0779	2.3521	2.3521	3.0100	4.1719	4.1719		2.8888	2.8888
H11	3.1946	3.1946	2.4156	2.3521	1.0779	2.3521	4.1719	4.1719	3.0100	2.8888		2.8888
H12	3.1946	2.4156	3.1946	2.3521	2.3521	1.0779	4.1719	3.0100	4.1719	2.8888	2.8888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.655	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.655
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.533	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.655
C2	C3	C5	90.000	C2	C3	H9	129.655
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.533	C3	C1	C4	90.000
C3	C1	H7	129.655	C3	C2	C6	90.000
C3	C2	H8	129.655	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.533
C4	C1	H7	132.533	C4	C5	C6	60.000
C4	C5	H11	129.655	C4	C6	H12	129.655
C5	C3	H9	132.533	C5	C4	C6	60.000
C5	C4	H10	129.655	C5	C6	H12	129.655
C6	C2	H8	132.533	C6	C4	C5	60.000
C6	C4	H10	129.655	C6	C5	H11	129.655

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: HF/daug-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	0.518
2	C	0.458
3	C	0.458
4	C	0.518
5	C	0.458
6	C	0.458
7	H	-0.491
8	H	-0.472
9	H	-0.472
10	H	-0.491
11	H	-0.472
12	H	-0.472

<r²>	101.312
(<r²>)^1/2	10.065

All results from a given calculation for C6H6 (Prismane)

using model chemistry: HF/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)