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	hartrees
Energy at 0K	-195.261791
Energy at 298.15K
HF Energy	-195.261791
Nuclear repulsion energy	180.006368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3101	2982	0.00
2	A₁'	3047	2930	0.00
3	A₁'	1545	1485	0.00
4	A₁'	1132	1089	0.00
5	A₁'	906	871	0.00
6	A₁"	1004	965	0.00
7	A₂'	3107	2987	0.00
8	A₂'	962	925	0.00
9	A₂"	3096	2977	131.77
10	A₂"	1253	1205	40.59
11	A₂"	862	828	4.85
12	E'	3111	2991	66.17
12	E'	3111	2991	66.17
13	E'	3043	2927	82.28
13	E'	3043	2927	82.28
14	E'	1492	1434	0.68
14	E'	1492	1434	0.68
15	E'	1263	1215	2.60
15	E'	1263	1215	2.60
16	E'	1114	1071	0.27
16	E'	1114	1071	0.27
17	E'	914	879	0.48
17	E'	914	879	0.48
18	E'	536	515	0.25
18	E'	536	515	0.25
19	E"	1212	1166	0.00
19	E"	1212	1166	0.00
20	E"	1145	1101	0.00
20	E"	1145	1101	0.00
21	E"	1029	989	0.00
21	E"	1029	989	0.00
22	E"	797	766	0.00
22	E"	797	766	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.935
C2	0.000	1.234	0.000
C3	1.069	-0.617	0.000
C4	-1.069	-0.617	0.000
C5	0.000	0.000	-0.935
H6	0.000	0.000	2.025
H7	0.000	0.000	-2.025
H8	0.903	1.847	0.000
H9	-0.903	1.847	0.000
H10	1.148	-1.706	0.000
H11	2.051	-0.141	0.000
H12	-2.051	-0.141	0.000
H13	-1.148	-1.706	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5483	1.5483	1.5483	1.8695	1.0898	2.9594	2.2586	2.2586	2.2586	2.2586	2.2586	2.2586
C2	1.5483		2.1378	2.1378	1.5483	2.3711	2.3711	1.0916	1.0916	3.1562	2.4697	2.4697	3.1562
C3	1.5483	2.1378		2.1378	1.5483	2.3711	2.3711	2.4697	3.1562	1.0916	1.0916	3.1562	2.4697
C4	1.5483	2.1378	2.1378		1.5483	2.3711	2.3711	3.1562	2.4697	2.4697	3.1562	1.0916	1.0916
C5	1.8695	1.5483	1.5483	1.5483		2.9594	1.0898	2.2586	2.2586	2.2586	2.2586	2.2586	2.2586
H6	1.0898	2.3711	2.3711	2.3711	2.9594		4.0492	2.8856	2.8856	2.8856	2.8856	2.8856	2.8856
H7	2.9594	2.3711	2.3711	2.3711	1.0898	4.0492		2.8856	2.8856	2.8856	2.8856	2.8856	2.8856
H8	2.2586	1.0916	2.4697	3.1562	2.2586	2.8856	2.8856		1.8068	3.5613	2.2957	3.5613	4.1025
H9	2.2586	1.0916	3.1562	2.4697	2.2586	2.8856	2.8856	1.8068		4.1025	3.5613	2.2957	3.5613
H10	2.2586	3.1562	1.0916	2.4697	2.2586	2.8856	2.8856	3.5613	4.1025		1.8068	3.5613	2.2957
H11	2.2586	2.4697	1.0916	3.1562	2.2586	2.8856	2.8856	2.2957	3.5613	1.8068		4.1026	3.5613
H12	2.2586	2.4697	3.1562	1.0916	2.2586	2.8856	2.8856	3.5613	2.2957	3.5613	4.1026		1.8068
H13	2.2586	3.1562	2.4697	1.0916	2.2586	2.8856	2.8856	4.1025	3.5613	2.2957	3.5613	1.8068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.278	C1	C2	H8	116.583
C1	C2	H9	116.583	C1	C3	C5	74.278
C1	C3	H10	116.583	C1	C3	H11	116.583
C1	C4	C5	74.278	C1	C4	H12	116.583
C1	C4	H13	116.583	C2	C1	C3	87.319
C2	C1	C4	87.319	C2	C1	H6	127.139
C2	C5	C3	87.319	C2	C5	C4	87.319
C2	C5	H7	127.139	C3	C1	C4	87.319
C3	C1	H6	127.139	C3	C5	C4	87.319
C3	C5	H7	127.139	C4	C1	H6	127.139
C4	C5	H7	127.139	C5	C2	H8	116.583
C5	C2	H9	116.583	C5	C3	H10	116.583
C5	C3	H11	116.583	C5	C4	H12	116.583
C5	C4	H13	116.583	H8	C2	H9	111.701
H10	C3	H11	111.701	H12	C4	H13	111.701

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

using model chemistry: B3PW91/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	-0.049
2	C	-0.141
3	C	-0.141
4	C	-0.141
5	C	-0.049
6	H	0.061
7	H	0.061
8	H	0.067
9	H	0.067
10	H	0.067
11	H	0.067
12	H	0.067
13	H	0.067

<r²>	91.374
(<r²>)^1/2	9.559

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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