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	hartrees
Energy at 0K	-36.233165
Energy at 298.15K	-36.240176
HF Energy	-36.233165
Nuclear repulsion energy	111.303827

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'	3371	3046	0.00	384.21	0.01	0.02
2	A₁'	1411	1275	0.00	26.62	0.05	0.09
3	A₁'	1197	1081	0.00	51.20	0.00	0.00
4	A₁'	1014	916	0.00	25.95	0.67	0.81
5	A₁"	1121	1013	0.00	0.00	0.00	0.00
6	A₁"	701	633	0.00	0.00	0.00	0.00
7	A₂'	1116	1008	0.00	0.00	0.00	0.00
8	A₂"	3359	3035	77.15	0.00	0.00	0.00
9	A₂"	1474	1332	2.50	0.00	0.00	0.00
10	A₂"	1050	949	1.73	0.00	0.00	0.00
11	E'	3354	3030	47.26	52.77	0.75	0.86
11	E'	3354	3030	47.26	52.77	0.75	0.86
12	E'	1392	1258	7.50	5.17	0.75	0.86
12	E'	1392	1258	7.50	5.17	0.75	0.86
13	E'	1038	937	1.73	6.98	0.75	0.86
13	E'	1038	937	1.73	6.98	0.75	0.86
14	E'	918	829	0.45	3.87	0.75	0.86
14	E'	918	829	0.45	3.87	0.75	0.86
15	E'	887	802	67.10	9.79	0.75	0.86
15	E'	887	802	67.10	9.79	0.75	0.86
16	E"	3341	3018	0.00	170.93	0.75	0.86
16	E"	3341	3018	0.00	170.93	0.75	0.86
17	E"	1275	1152	0.00	0.00	0.75	0.86
17	E"	1275	1152	0.00	0.00	0.75	0.86
18	E"	1124	1016	0.00	6.23	0.75	0.86
18	E"	1124	1016	0.00	6.23	0.75	0.86
19	E"	851	769	0.00	1.11	0.75	0.86
19	E"	851	769	0.00	1.11	0.75	0.86
20	E"	772	698	0.00	0.13	0.75	0.86
20	E"	772	698	0.00	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.876	0.779
C2	-0.759	-0.438	0.779
C3	0.759	-0.438	0.779
C4	0.000	0.876	-0.779
C5	0.759	-0.438	-0.779
C6	-0.759	-0.438	-0.779
H7	0.000	1.670	1.505
H8	-1.447	-0.835	1.505
H9	1.447	-0.835	1.505
H10	0.000	1.670	-1.505
H11	1.447	-0.835	-1.505
H12	-1.447	-0.835	-1.505

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5178	1.5178	1.5571	2.1745	2.1745	1.0763	2.3558	2.3558	2.4178	3.1995	3.1995
C2	1.5178		1.5178	2.1745	2.1745	1.5571	2.3558	1.0763	2.3558	3.1995	3.1995	2.4178
C3	1.5178	1.5178		2.1745	1.5571	2.1745	2.3558	2.3558	1.0763	3.1995	2.4178	3.1995
C4	1.5571	2.1745	2.1745		1.5178	1.5178	2.4178	3.1995	3.1995	1.0763	2.3558	2.3558
C5	2.1745	2.1745	1.5571	1.5178		1.5178	3.1995	3.1995	2.4178	2.3558	1.0763	2.3558
C6	2.1745	1.5571	2.1745	1.5178	1.5178		3.1995	2.4178	3.1995	2.3558	2.3558	1.0763
H7	1.0763	2.3558	2.3558	2.4178	3.1995	3.1995		2.8931	2.8931	3.0103	4.1752	4.1752
H8	2.3558	1.0763	2.3558	3.1995	3.1995	2.4178	2.8931		2.8931	4.1752	4.1752	3.0103
H9	2.3558	2.3558	1.0763	3.1995	2.4178	3.1995	2.8931	2.8931		4.1752	3.0103	4.1752
H10	2.4178	3.1995	3.1995	1.0763	2.3558	2.3558	3.0103	4.1752	4.1752		2.8931	2.8931
H11	3.1995	3.1995	2.4178	2.3558	1.0763	2.3558	4.1752	4.1752	3.0103	2.8931		2.8931
H12	3.1995	2.4178	3.1995	2.3558	2.3558	1.0763	4.1752	3.0103	4.1752	2.8931	2.8931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.711	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.711
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.459	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.711
C2	C3	C5	90.000	C2	C3	H9	129.711
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.459	C3	C1	C4	90.000
C3	C1	H7	129.711	C3	C2	C6	90.000
C3	C2	H8	129.711	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.459
C4	C1	H7	132.459	C4	C5	C6	60.000
C4	C5	H11	129.711	C4	C6	H12	129.711
C5	C3	H9	132.459	C5	C4	C6	60.000
C5	C4	H10	129.711	C5	C6	H12	129.711
C6	C2	H8	132.459	C6	C4	C5	60.000
C6	C4	H10	129.711	C6	C5	H11	129.711

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: HF/CEP-121G*

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	-0.263
2	C	-0.263
3	C	-0.263
4	C	-0.263
5	C	-0.263
6	C	-0.263
7	H	0.263
8	H	0.263
9	H	0.263
10	H	0.263
11	H	0.263
12	H	0.263

<r²>	84.936
(<r²>)^1/2	9.216

All results from a given calculation for C6H6 (Prismane)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for C₆H₆ (Prismane)