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	hartrees
Energy at 0K	-195.240923
Energy at 298.15K
HF Energy	-195.240923
Nuclear repulsion energy	179.987590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3133	2991	0.00
2	A₁'	3072	2933	0.00
3	A₁'	1554	1484	0.00
4	A₁'	1144	1092	0.00
5	A₁'	911	870	0.00
6	A₁"	1007	961	0.00
7	A₂'	3137	2995	0.00
8	A₂'	962	918	0.00
9	A₂"	3127	2985	124.02
10	A₂"	1268	1211	29.99
11	A₂"	876	836	4.39
12	E'	3142	2999	58.86
12	E'	3142	2999	58.87
13	E'	3069	2930	76.06
13	E'	3069	2930	76.07
14	E'	1499	1431	0.20
14	E'	1499	1431	0.20
15	E'	1280	1222	1.42
15	E'	1280	1222	1.42
16	E'	1120	1070	0.40
16	E'	1120	1070	0.40
17	E'	930	888	0.32
17	E'	930	888	0.32
18	E'	537	513	0.29
18	E'	537	513	0.29
19	E"	1216	1161	0.00
19	E"	1216	1161	0.00
20	E"	1157	1105	0.00
20	E"	1157	1105	0.00
21	E"	1034	987	0.00
21	E"	1034	987	0.00
22	E"	813	777	0.00
22	E"	813	777	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.935
C2	0.000	1.234	0.000
C3	1.068	-0.617	0.000
C4	-1.068	-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	0.904	1.848	0.000
H9	-0.904	1.848	0.000
H10	1.149	-1.707	0.000
H11	2.053	-0.141	0.000
H12	-2.053	-0.141	0.000
H13	-1.149	-1.707	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5479	1.5479	1.5479	1.8697	1.0903	2.9599	2.2599	2.2599	2.2599	2.2599	2.2599	2.2599
C2	1.5479		2.1370	2.1370	1.5479	2.3713	2.3713	1.0930	1.0930	3.1572	2.4707	2.4707	3.1572
C3	1.5479	2.1370		2.1370	1.5479	2.3713	2.3713	2.4707	3.1572	1.0930	1.0930	3.1572	2.4707
C4	1.5479	2.1370	2.1370		1.5479	2.3713	2.3713	3.1572	2.4707	2.4707	3.1572	1.0930	1.0930
C5	1.8697	1.5479	1.5479	1.5479		2.9599	1.0903	2.2599	2.2599	2.2599	2.2599	2.2599	2.2599
H6	1.0903	2.3713	2.3713	2.3713	2.9599		4.0502	2.8869	2.8869	2.8869	2.8869	2.8869	2.8869
H7	2.9599	2.3713	2.3713	2.3713	1.0903	4.0502		2.8869	2.8869	2.8869	2.8869	2.8869	2.8869
H8	2.2599	1.0930	2.4707	3.1572	2.2599	2.8869	2.8869		1.8078	3.5637	2.2975	3.5637	4.1053
H9	2.2599	1.0930	3.1572	2.4707	2.2599	2.8869	2.8869	1.8078		4.1053	3.5637	2.2975	3.5637
H10	2.2599	3.1572	1.0930	2.4707	2.2599	2.8869	2.8869	3.5637	4.1053		1.8078	3.5637	2.2975
H11	2.2599	2.4707	1.0930	3.1572	2.2599	2.8869	2.8869	2.2975	3.5637	1.8078		4.1053	3.5637
H12	2.2599	2.4707	3.1572	1.0930	2.2599	2.8869	2.8869	3.5637	2.2975	3.5637	4.1053		1.8078
H13	2.2599	3.1572	2.4707	1.0930	2.2599	2.8869	2.8869	4.1053	3.5637	2.2975	3.5637	1.8078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.303	C1	C2	H8	116.624
C1	C2	H9	116.624	C1	C3	C5	74.303
C1	C3	H10	116.624	C1	C3	H11	116.624
C1	C4	C5	74.303	C1	C4	H12	116.624
C1	C4	H13	116.624	C2	C1	C3	87.301
C2	C1	C4	87.301	C2	C1	H6	127.152
C2	C5	C3	87.301	C2	C5	C4	87.301
C2	C5	H7	127.152	C3	C1	C4	87.301
C3	C1	H6	127.152	C3	C5	C4	87.301
C3	C5	H7	127.152	C4	C1	H6	127.152
C4	C5	H7	127.152	C5	C2	H8	116.624
C5	C2	H9	116.624	C5	C3	H10	116.624
C5	C3	H11	116.624	C5	C4	H12	116.624
C5	C4	H13	116.624	H8	C2	H9	111.578
H10	C3	H11	111.578	H12	C4	H13	111.578

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.063
2	C	-0.258
3	C	-0.258
4	C	-0.258
5	C	-0.063
6	H	0.098
7	H	0.098
8	H	0.117
9	H	0.117
10	H	0.117
11	H	0.117
12	H	0.117
13	H	0.117

<r²>	91.041
(<r²>)^1/2	9.542

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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