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	hartrees
Energy at 0K	-195.208216
Energy at 298.15K
HF Energy	-195.208216
Nuclear repulsion energy	179.248879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3106	2997	0.00
2	A₁'	3049	2942	0.00
3	A₁'	1520	1466	0.00
4	A₁'	1138	1098	0.00
5	A₁'	907	875	0.00
6	A₁"	988	953	0.00
7	A₂'	3117	3008	0.00
8	A₂'	945	912	0.00
9	A₂"	3100	2991	128.15
10	A₂"	1250	1206	32.02
11	A₂"	862	832	4.62
12	E'	3121	3012	63.56
12	E'	3121	3012	63.55
13	E'	3045	2939	77.28
13	E'	3045	2939	77.28
14	E'	1466	1414	0.34
14	E'	1466	1414	0.34
15	E'	1260	1216	2.05
15	E'	1260	1216	2.05
16	E'	1102	1063	0.34
16	E'	1102	1063	0.34
17	E'	915	883	0.46
17	E'	915	883	0.46
18	E'	530	511	0.35
18	E'	530	511	0.35
19	E"	1196	1154	0.00
19	E"	1196	1154	0.00
20	E"	1139	1099	0.00
20	E"	1139	1099	0.00
21	E"	1013	978	0.00
21	E"	1013	978	0.00
22	E"	801	773	0.00
22	E"	801	773	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.938
C2	0.000	1.237	0.000
C3	1.071	-0.618	0.000
C4	-1.071	-0.618	0.000
C5	0.000	0.000	-0.938
H6	0.000	0.000	2.039
H7	0.000	0.000	-2.039
H8	0.911	1.857	0.000
H9	-0.911	1.857	0.000
H10	1.153	-1.717	0.000
H11	2.063	-0.140	0.000
H12	-2.063	-0.140	0.000
H13	-1.153	-1.717	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5525	1.5525	1.5525	1.8768	1.1002	2.9771	2.2711	2.2711	2.2711	2.2711	2.2711	2.2711
C2	1.5525		2.1423	2.1423	1.5525	2.3845	2.3845	1.1017	1.1017	3.1709	2.4805	2.4805	3.1709
C3	1.5525	2.1423		2.1423	1.5525	2.3845	2.3845	2.4805	3.1709	1.1017	1.1017	3.1709	2.4805
C4	1.5525	2.1423	2.1423		1.5525	2.3845	2.3845	3.1709	2.4805	2.4805	3.1709	1.1017	1.1017
C5	1.8768	1.5525	1.5525	1.5525		2.9771	1.1002	2.2711	2.2711	2.2711	2.2711	2.2711	2.2711
H6	1.1002	2.3845	2.3845	2.3845	2.9771		4.0773	2.9040	2.9040	2.9040	2.9040	2.9040	2.9040
H7	2.9771	2.3845	2.3845	2.3845	1.1002	4.0773		2.9040	2.9040	2.9040	2.9040	2.9040	2.9040
H8	2.2711	1.1017	2.4805	3.1709	2.2711	2.9040	2.9040		1.8213	3.5821	2.3055	3.5821	4.1268
H9	2.2711	1.1017	3.1709	2.4805	2.2711	2.9040	2.9040	1.8213		4.1268	3.5821	2.3055	3.5821
H10	2.2711	3.1709	1.1017	2.4805	2.2711	2.9040	2.9040	3.5821	4.1268		1.8213	3.5821	2.3055
H11	2.2711	2.4805	1.1017	3.1709	2.2711	2.9040	2.9040	2.3055	3.5821	1.8213		4.1268	3.5821
H12	2.2711	2.4805	3.1709	1.1017	2.2711	2.9040	2.9040	3.5821	2.3055	3.5821	4.1268		1.8213
H13	2.2711	3.1709	2.4805	1.1017	2.2711	2.9040	2.9040	4.1268	3.5821	2.3055	3.5821	1.8213

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.377	C1	C2	H8	116.637
C1	C2	H9	116.637	C1	C3	C5	74.377
C1	C3	H10	116.637	C1	C3	H11	116.637
C1	C4	C5	74.377	C1	C4	H12	116.637
C1	C4	H13	116.637	C2	C1	C3	87.248
C2	C1	C4	87.248	C2	C1	H6	127.188
C2	C5	C3	87.248	C2	C5	C4	87.248
C2	C5	H7	127.188	C3	C1	C4	87.248
C3	C1	H6	127.188	C3	C5	C4	87.248
C3	C5	H7	127.188	C4	C1	H6	127.188
C4	C5	H7	127.188	C5	C2	H8	116.637
C5	C2	H9	116.637	C5	C3	H10	116.637
C5	C3	H11	116.637	C5	C4	H12	116.637
C5	C4	H13	116.637	H8	C2	H9	111.504
H10	C3	H11	111.504	H12	C4	H13	111.504

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.105
2	C	0.040
3	C	0.040
4	C	0.040
5	C	-0.105
6	H	-0.022
7	H	-0.022
8	H	0.022
9	H	0.022
10	H	0.022
11	H	0.022
12	H	0.022
13	H	0.022

<r²>	91.941
(<r²>)^1/2	9.589

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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