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	hartrees
Energy at 0K	-193.937600
Energy at 298.15K
HF Energy	-193.937600
Nuclear repulsion energy	180.344058

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'	3264	2952	0.00	356.42	0.14	0.25
2	A₁'	3202	2896	0.00	328.91	0.34	0.50
3	A₁'	1694	1532	0.00	6.11	0.66	0.79
4	A₁'	1202	1087	0.00	36.91	0.00	0.00
5	A₁'	984	890	0.00	9.38	0.01	0.01
6	A₁"	1088	984	0.00	0.00	0.00	0.00
7	A₂'	3243	2933	0.00	0.00	0.67	0.80
8	A₂'	1042	942	0.00	0.00	0.71	0.83
9	A₂"	3254	2943	179.16	0.00	0.75	0.86
10	A₂"	1394	1261	34.20	0.00	0.00	0.00
11	A₂"	916	828	8.00	0.00	0.00	0.00
12	E'	3253	2942	113.08	127.21	0.75	0.86
12	E'	3253	2942	113.08	127.21	0.75	0.86
13	E'	3193	2887	104.80	1.00	0.75	0.86
13	E'	3193	2887	104.80	1.00	0.75	0.86
14	E'	1642	1485	0.00	5.04	0.75	0.86
14	E'	1642	1485	0.00	5.04	0.75	0.86
15	E'	1389	1256	0.70	7.58	0.75	0.86
15	E'	1389	1256	0.70	7.58	0.75	0.86
16	E'	1213	1097	0.44	1.82	0.75	0.86
16	E'	1213	1097	0.44	1.82	0.75	0.86
17	E'	971	878	0.79	5.08	0.75	0.86
17	E'	971	878	0.79	5.08	0.75	0.86
18	E'	588	532	0.34	0.42	0.75	0.86
18	E'	588	532	0.34	0.42	0.75	0.86
19	E"	1329	1202	0.00	0.80	0.75	0.86
19	E"	1329	1202	0.00	0.80	0.75	0.86
20	E"	1274	1152	0.00	2.11	0.75	0.86
20	E"	1274	1152	0.00	2.11	0.75	0.86
21	E"	1123	1016	0.00	21.04	0.75	0.86
21	E"	1123	1016	0.00	21.04	0.75	0.86
22	E"	850	769	0.00	7.93	0.75	0.86
22	E"	850	769	0.00	7.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.936
C2	0.000	1.232	0.000
C3	1.067	-0.616	0.000
C4	-1.067	-0.616	0.000
C5	0.000	0.000	-0.936
H6	0.000	0.000	2.018
H7	0.000	0.000	-2.018
H8	0.893	1.847	0.000
H9	-0.893	1.847	0.000
H10	1.153	-1.697	0.000
H11	2.046	-0.150	0.000
H12	-2.046	-0.150	0.000
H13	-1.153	-1.697	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5471	1.5471	1.5471	1.8715	1.0823	2.9539	2.2551	2.2551	2.2551	2.2551	2.2551	2.2551
C2	1.5471		2.1338	2.1338	1.5471	2.3644	2.3644	1.0845	1.0845	3.1479	2.4694	2.4694	3.1479
C3	1.5471	2.1338		2.1338	1.5471	2.3644	2.3644	2.4694	3.1479	1.0845	1.0845	3.1479	2.4694
C4	1.5471	2.1338	2.1338		1.5471	2.3644	2.3644	3.1479	2.4694	2.4694	3.1479	1.0845	1.0845
C5	1.8715	1.5471	1.5471	1.5471		2.9539	1.0823	2.2551	2.2551	2.2551	2.2551	2.2551	2.2551
H6	1.0823	2.3644	2.3644	2.3644	2.9539		4.0362	2.8780	2.8780	2.8780	2.8780	2.8780	2.8780
H7	2.9539	2.3644	2.3644	2.3644	1.0823	4.0362		2.8780	2.8780	2.8780	2.8780	2.8780	2.8780
H8	2.2551	1.0845	2.4694	3.1479	2.2551	2.8780	2.8780		1.7860	3.5539	2.3066	3.5539	4.0926
H9	2.2551	1.0845	3.1479	2.4694	2.2551	2.8780	2.8780	1.7860		4.0926	3.5539	2.3066	3.5539
H10	2.2551	3.1479	1.0845	2.4694	2.2551	2.8780	2.8780	3.5539	4.0926		1.7860	3.5539	2.3066
H11	2.2551	2.4694	1.0845	3.1479	2.2551	2.8780	2.8780	2.3066	3.5539	1.7860		4.0926	3.5539
H12	2.2551	2.4694	3.1479	1.0845	2.2551	2.8780	2.8780	3.5539	2.3066	3.5539	4.0926		1.7860
H13	2.2551	3.1479	2.4694	1.0845	2.2551	2.8780	2.8780	4.0926	3.5539	2.3066	3.5539	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.439	C1	C2	H8	116.861
C1	C2	H9	116.861	C1	C3	C5	74.439
C1	C3	H10	116.861	C1	C3	H11	116.861
C1	C4	C5	74.439	C1	C4	H12	116.861
C1	C4	H13	116.861	C2	C1	C3	87.203
C2	C1	C4	87.203	C2	C1	H6	127.220
C2	C5	C3	87.203	C2	C5	C4	87.203
C2	C5	H7	127.220	C3	C1	C4	87.203
C3	C1	H6	127.220	C3	C5	C4	87.203
C3	C5	H7	127.220	C4	C1	H6	127.220
C4	C5	H7	127.220	C5	C2	H8	116.861
C5	C2	H9	116.861	C5	C3	H10	116.861
C5	C3	H11	116.861	C5	C4	H12	116.861
C5	C4	H13	116.861	H8	C2	H9	110.862
H10	C3	H11	110.862	H12	C4	H13	110.862

All results from a given calculation for C₅H₈ (Bicyclo[1.1.1]pentane)

using model chemistry: HF/6-311G*

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	-0.273
2	C	-0.339
3	C	-0.339
4	C	-0.339
5	C	-0.273
6	H	0.177
7	H	0.177
8	H	0.202
9	H	0.202
10	H	0.202
11	H	0.202
12	H	0.202
13	H	0.202

<r²>	91.347
(<r²>)^1/2	9.558

All results from a given calculation for C5H8 (Bicyclo[1.1.1]pentane)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₅H₈ (Bicyclo[1.1.1]pentane)