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	hartrees
Energy at 0K	-194.159624
Energy at 298.15K
HF Energy	-194.159624
Nuclear repulsion energy	177.788886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3203	3042	0.00
2	A₁'	3101	2945	0.00
3	A₁'	1576	1497	0.00
4	A₁'	1136	1079	0.00
5	A₁'	947	900	0.00
6	A₁"	1028	976	0.00
7	A₂'	3171	3012	0.00
8	A₂'	956	908	0.00
9	A₂"	3193	3032	76.70
10	A₂"	1263	1199	52.87
11	A₂"	844	802	7.69
12	E'	3178	3018	43.42
12	E'	3178	3018	43.42
13	E'	3097	2941	53.20
13	E'	3097	2941	53.20
14	E'	1528	1451	1.81
14	E'	1528	1451	1.80
15	E'	1269	1205	3.94
15	E'	1269	1205	3.94
16	E'	1120	1064	0.02
16	E'	1120	1064	0.02
17	E'	912	866	1.42
17	E'	912	866	1.42
18	E'	553	525	0.25
18	E'	553	525	0.25
19	E"	1252	1189	0.00
19	E"	1252	1189	0.00
20	E"	1167	1108	0.00
20	E"	1167	1108	0.00
21	E"	1069	1015	0.00
21	E"	1069	1015	0.00
22	E"	786	746	0.00
22	E"	786	746	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.957
C2	0.000	1.251	0.000
C3	1.083	-0.626	0.000
C4	-1.083	-0.626	0.000
C5	0.000	0.000	-0.957
H6	0.000	0.000	2.042
H7	0.000	0.000	-2.042
H8	0.911	1.854	0.000
H9	-0.911	1.854	0.000
H10	1.151	-1.716	0.000
H11	2.061	-0.138	0.000
H12	-2.061	-0.138	0.000
H13	-1.151	-1.716	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5751	1.5751	1.5751	1.9142	1.0851	2.9993	2.2769	2.2769	2.2769	2.2769	2.2769	2.2769
C2	1.5751		2.1668	2.1668	1.5751	2.3949	2.3949	1.0925	1.0925	3.1822	2.4859	2.4859	3.1822
C3	1.5751	2.1668		2.1668	1.5751	2.3949	2.3949	2.4859	3.1822	1.0925	1.0925	3.1822	2.4859
C4	1.5751	2.1668	2.1668		1.5751	2.3949	2.3949	3.1822	2.4859	2.4859	3.1822	1.0925	1.0925
C5	1.9142	1.5751	1.5751	1.5751		2.9993	1.0851	2.2769	2.2769	2.2769	2.2769	2.2769	2.2769
H6	1.0851	2.3949	2.3949	2.3949	2.9993		4.0843	2.9049	2.9049	2.9049	2.9049	2.9049	2.9049
H7	2.9993	2.3949	2.3949	2.3949	1.0851	4.0843		2.9049	2.9049	2.9049	2.9049	2.9049	2.9049
H8	2.2769	1.0925	2.4859	3.1822	2.2769	2.9049	2.9049		1.8215	3.5784	2.3012	3.5784	4.1227
H9	2.2769	1.0925	3.1822	2.4859	2.2769	2.9049	2.9049	1.8215		4.1227	3.5784	2.3012	3.5784
H10	2.2769	3.1822	1.0925	2.4859	2.2769	2.9049	2.9049	3.5784	4.1227		1.8215	3.5784	2.3012
H11	2.2769	2.4859	1.0925	3.1822	2.2769	2.9049	2.9049	2.3012	3.5784	1.8215		4.1227	3.5784
H12	2.2769	2.4859	3.1822	1.0925	2.2769	2.9049	2.9049	3.5784	2.3012	3.5784	4.1227		1.8215
H13	2.2769	3.1822	2.4859	1.0925	2.2769	2.9049	2.9049	4.1227	3.5784	2.3012	3.5784	1.8215

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.837	C1	C2	H8	116.019
C1	C2	H9	116.019	C1	C3	C5	74.837
C1	C3	H10	116.019	C1	C3	H11	116.019
C1	C4	C5	74.837	C1	C4	H12	116.019
C1	C4	H13	116.019	C2	C1	C3	86.914
C2	C1	C4	86.914	C2	C1	H6	127.419
C2	C5	C3	86.914	C2	C5	C4	86.914
C2	C5	H7	127.419	C3	C1	C4	86.914
C3	C1	H6	127.419	C3	C5	C4	86.914
C3	C5	H7	127.419	C4	C1	H6	127.419
C4	C5	H7	127.419	C5	C2	H8	116.019
C5	C2	H9	116.019	C5	C3	H10	116.019
C5	C3	H11	116.019	C5	C4	H12	116.019
C5	C4	H13	116.019	H8	C2	H9	112.947
H10	C3	H11	112.947	H12	C4	H13	112.947

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

using model chemistry: mPW1PW91/3-21G*

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	-0.395
2	C	-0.272
3	C	-0.272
4	C	-0.272
5	C	-0.395
6	H	0.180
7	H	0.180
8	H	0.208
9	H	0.208
10	H	0.208
11	H	0.208
12	H	0.208
13	H	0.208

<r²>	92.864
(<r²>)^1/2	9.637

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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