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	hartrees
Energy at 0K	-230.503288
Energy at 298.15K	-230.510332
HF Energy	-230.503288
Nuclear repulsion energy	221.920699

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'	3403	3057	0.00	333.95	0.01	0.02
2	A₁'	1430	1285	0.00	18.79	0.02	0.04
3	A₁'	1207	1084	0.00	38.24	0.00	0.01
4	A₁'	1022	918	0.00	26.71	0.67	0.80
5	A₁"	1136	1021	0.00	0.00	0.00	0.00
6	A₁"	711	639	0.00	0.00	0.00	0.00
7	A₂'	1133	1018	0.00	0.00	0.00	0.00
8	A₂"	3392	3048	56.77	0.00	0.00	0.00
9	A₂"	1501	1349	0.42	0.00	0.00	0.00
10	A₂"	1061	954	1.10	0.00	0.00	0.00
11	E'	3386	3042	33.22	47.37	0.75	0.86
11	E'	3386	3042	33.22	47.37	0.75	0.86
12	E'	1405	1262	6.93	4.07	0.75	0.86
12	E'	1405	1262	6.93	4.07	0.75	0.86
13	E'	1059	951	0.91	4.05	0.75	0.86
13	E'	1059	951	0.91	4.05	0.75	0.86
14	E'	926	832	0.72	7.42	0.75	0.86
14	E'	926	832	0.72	7.42	0.75	0.86
15	E'	899	807	55.76	10.94	0.75	0.86
15	E'	899	807	55.76	10.94	0.75	0.86
16	E"	3374	3031	0.00	157.47	0.75	0.86
16	E"	3374	3031	0.00	157.47	0.75	0.86
17	E"	1298	1166	0.00	0.02	0.75	0.86
17	E"	1298	1166	0.00	0.02	0.75	0.86
18	E"	1138	1023	0.00	7.83	0.75	0.86
18	E"	1138	1023	0.00	7.83	0.75	0.86
19	E"	869	781	0.00	3.57	0.75	0.86
19	E"	869	781	0.00	3.57	0.75	0.86
20	E"	782	703	0.00	0.07	0.75	0.86
20	E"	782	703	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	1.662	1.500
H8	-1.439	-0.831	1.500
H9	1.439	-0.831	1.500
H10	0.000	1.662	-1.500
H11	1.439	-0.831	-1.500
H12	-1.439	-0.831	-1.500

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5069	1.5069	1.5489	2.1610	2.1610	1.0738	2.3431	2.3431	2.4082	3.1838	3.1838
C2	1.5069		1.5069	2.1610	2.1610	1.5489	2.3431	1.0738	2.3431	3.1838	3.1838	2.4082
C3	1.5069	1.5069		2.1610	1.5489	2.1610	2.3431	2.3431	1.0738	3.1838	2.4082	3.1838
C4	1.5489	2.1610	2.1610		1.5069	1.5069	2.4082	3.1838	3.1838	1.0738	2.3431	2.3431
C5	2.1610	2.1610	1.5489	1.5069		1.5069	3.1838	3.1838	2.4082	2.3431	1.0738	2.3431
C6	2.1610	1.5489	2.1610	1.5069	1.5069		3.1838	2.4082	3.1838	2.3431	2.3431	1.0738
H7	1.0738	2.3431	2.3431	2.4082	3.1838	3.1838		2.8780	2.8780	2.9999	4.1572	4.1572
H8	2.3431	1.0738	2.3431	3.1838	3.1838	2.4082	2.8780		2.8780	4.1572	4.1572	2.9999
H9	2.3431	2.3431	1.0738	3.1838	2.4082	3.1838	2.8780	2.8780		4.1572	2.9999	4.1572
H10	2.4082	3.1838	3.1838	1.0738	2.3431	2.3431	2.9999	4.1572	4.1572		2.8780	2.8780
H11	3.1838	3.1838	2.4082	2.3431	1.0738	2.3431	4.1572	4.1572	2.9999	2.8780		2.8780
H12	3.1838	2.4082	3.1838	2.3431	2.3431	1.0738	4.1572	2.9999	4.1572	2.8780	2.8780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.676	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.676
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.505	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.676
C2	C3	C5	90.000	C2	C3	H9	129.676
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.505	C3	C1	C4	90.000
C3	C1	H7	129.676	C3	C2	C6	90.000
C3	C2	H8	129.676	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.505
C4	C1	H7	132.505	C4	C5	C6	60.000
C4	C5	H11	129.676	C4	C6	H12	129.676
C5	C3	H9	132.505	C5	C4	C6	60.000
C5	C4	H10	129.676	C5	C6	H12	129.676
C6	C2	H8	132.505	C6	C4	C5	60.000
C6	C4	H10	129.676	C6	C5	H11	129.676

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: HF/6-31G*

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	-0.194
2	C	-0.194
3	C	-0.194
4	C	-0.194
5	C	-0.194
6	C	-0.194
7	H	0.194
8	H	0.194
9	H	0.194
10	H	0.194
11	H	0.194
12	H	0.194

<r²>	100.452
(<r²>)^1/2	10.023

All results from a given calculation for C6H6 (Prismane)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Prismane)