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	hartrees
Energy at 0K	-195.244065
Energy at 298.15K
HF Energy	-195.244065
Nuclear repulsion energy	179.672394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3102	2988	0.00
2	A₁'	3046	2933	0.00
3	A₁'	1546	1488	0.00
4	A₁'	1135	1093	0.00
5	A₁'	906	873	0.00
6	A₁"	1001	964	0.00
7	A₂'	3106	2992	0.00
8	A₂'	960	925	0.00
9	A₂"	3097	2983	137.49
10	A₂"	1253	1207	44.91
11	A₂"	863	831	6.47
12	E'	3111	2996	71.58
12	E'	3111	2996	71.57
13	E'	3042	2929	83.35
13	E'	3042	2929	83.35
14	E'	1492	1437	0.72
14	E'	1492	1437	0.72
15	E'	1262	1215	2.92
15	E'	1262	1215	2.92
16	E'	1111	1070	0.16
16	E'	1111	1070	0.16
17	E'	915	881	0.59
17	E'	915	881	0.59
18	E'	537	518	0.31
18	E'	537	518	0.31
19	E"	1208	1163	0.00
19	E"	1208	1163	0.00
20	E"	1144	1102	0.00
20	E"	1144	1102	0.00
21	E"	1026	989	0.00
21	E"	1026	989	0.00
22	E"	798	769	0.00
22	E"	798	769	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.937
C2	0.000	1.236	0.000
C3	1.070	-0.618	0.000
C4	-1.070	-0.618	0.000
C5	0.000	0.000	-0.937
H6	0.000	0.000	2.029
H7	0.000	0.000	-2.029
H8	0.905	1.851	0.000
H9	-0.905	1.851	0.000
H10	1.150	-1.709	0.000
H11	2.055	-0.142	0.000
H12	-2.055	-0.142	0.000
H13	-1.150	-1.709	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5511	1.5511	1.5511	1.8741	1.0920	2.9660	2.2632	2.2632	2.2632	2.2632	2.2632	2.2632
C2	1.5511		2.1409	2.1409	1.5511	2.3758	2.3758	1.0939	1.0939	3.1617	2.4742	2.4742	3.1617
C3	1.5511	2.1409		2.1409	1.5511	2.3758	2.3758	2.4742	3.1617	1.0939	1.0939	3.1617	2.4742
C4	1.5511	2.1409	2.1409		1.5511	2.3758	2.3758	3.1617	2.4742	2.4742	3.1617	1.0939	1.0939
C5	1.8741	1.5511	1.5511	1.5511		2.9660	1.0920	2.2632	2.2632	2.2632	2.2632	2.2632	2.2632
H6	1.0920	2.3758	2.3758	2.3758	2.9660		4.0580	2.8915	2.8915	2.8915	2.8915	2.8915	2.8915
H7	2.9660	2.3758	2.3758	2.3758	1.0920	4.0580		2.8915	2.8915	2.8915	2.8915	2.8915	2.8915
H8	2.2632	1.0939	2.4742	3.1617	2.2632	2.8915	2.8915		1.8099	3.5681	2.3005	3.5681	4.1104
H9	2.2632	1.0939	3.1617	2.4742	2.2632	2.8915	2.8915	1.8099		4.1104	3.5681	2.3005	3.5681
H10	2.2632	3.1617	1.0939	2.4742	2.2632	2.8915	2.8915	3.5681	4.1104		1.8099	3.5681	2.3005
H11	2.2632	2.4742	1.0939	3.1617	2.2632	2.8915	2.8915	2.3005	3.5681	1.8099		4.1104	3.5681
H12	2.2632	2.4742	3.1617	1.0939	2.2632	2.8915	2.8915	3.5681	2.3005	3.5681	4.1104		1.8099
H13	2.2632	3.1617	2.4742	1.0939	2.2632	2.8915	2.8915	4.1104	3.5681	2.3005	3.5681	1.8099

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.331	C1	C2	H8	116.598
C1	C2	H9	116.598	C1	C3	C5	74.331
C1	C3	H10	116.598	C1	C3	H11	116.598
C1	C4	C5	74.331	C1	C4	H12	116.598
C1	C4	H13	116.598	C2	C1	C3	87.281
C2	C1	C4	87.281	C2	C1	H6	127.165
C2	C5	C3	87.281	C2	C5	C4	87.281
C2	C5	H7	127.165	C3	C1	C4	87.281
C3	C1	H6	127.165	C3	C5	C4	87.281
C3	C5	H7	127.165	C4	C1	H6	127.165
C4	C5	H7	127.165	C5	C2	H8	116.598
C5	C2	H9	116.598	C5	C3	H10	116.598
C5	C3	H11	116.598	C5	C4	H12	116.598
C5	C4	H13	116.598	H8	C2	H9	111.634
H10	C3	H11	111.634	H12	C4	H13	111.634

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

using model chemistry: B3PW91/6-311G**

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	-0.187
2	C	-0.174
3	C	-0.174
4	C	-0.174
5	C	-0.187
6	H	0.088
7	H	0.088
8	H	0.120
9	H	0.120
10	H	0.120
11	H	0.120
12	H	0.120
13	H	0.120

<r²>	91.617
(<r²>)^1/2	9.572

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

using model chemistry: B3PW91/6-311G**

States and conformations

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