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	hartrees
Energy at 0K	-195.289098
Energy at 298.15K
HF Energy	-195.289098
Nuclear repulsion energy	180.291426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3118	2987	0.00
2	A₁'	3063	2934	0.00
3	A₁'	1552	1487	0.00
4	A₁'	1141	1093	0.00
5	A₁'	911	873	0.00
6	A₁"	1010	968	0.00
7	A₂'	3123	2992	0.00
8	A₂'	966	926	0.00
9	A₂"	3113	2982	127.51
10	A₂"	1262	1209	42.77
11	A₂"	869	833	4.72
12	E'	3127	2996	65.09
12	E'	3127	2996	65.09
13	E'	3059	2930	80.71
13	E'	3059	2930	80.71
14	E'	1498	1436	0.87
14	E'	1498	1436	0.87
15	E'	1271	1217	2.86
15	E'	1271	1217	2.86
16	E'	1119	1072	0.28
16	E'	1119	1072	0.28
17	E'	922	884	0.48
17	E'	922	884	0.48
18	E'	538	515	0.23
18	E'	538	515	0.23
19	E"	1218	1167	0.00
19	E"	1218	1167	0.00
20	E"	1152	1104	0.00
20	E"	1152	1104	0.00
21	E"	1034	991	0.00
21	E"	1034	991	0.00
22	E"	806	772	0.00
22	E"	806	772	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.933
C2	0.000	1.232	0.000
C3	1.067	-0.616	0.000
C4	-1.067	-0.616	0.000
C5	0.000	0.000	-0.933
H6	0.000	0.000	2.022
H7	0.000	0.000	-2.022
H8	0.903	1.844	0.000
H9	-0.903	1.844	0.000
H10	1.145	-1.704	0.000
H11	2.048	-0.140	0.000
H12	-2.048	-0.140	0.000
H13	-1.145	-1.704	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5457	1.5457	1.5457	1.8669	1.0885	2.9554	2.2550	2.2550	2.2550	2.2550	2.2550	2.2550
C2	1.5457		2.1340	2.1340	1.5457	2.3677	2.3677	1.0903	1.0903	3.1511	2.4652	2.4652	3.1511
C3	1.5457	2.1340		2.1340	1.5457	2.3677	2.3677	2.4652	3.1511	1.0903	1.0903	3.1511	2.4652
C4	1.5457	2.1340	2.1340		1.5457	2.3677	2.3677	3.1511	2.4652	2.4652	3.1511	1.0903	1.0903
C5	1.8669	1.5457	1.5457	1.5457		2.9554	1.0885	2.2550	2.2550	2.2550	2.2550	2.2550	2.2550
H6	1.0885	2.3677	2.3677	2.3677	2.9554		4.0439	2.8813	2.8813	2.8813	2.8813	2.8813	2.8813
H7	2.9554	2.3677	2.3677	2.3677	1.0885	4.0439		2.8813	2.8813	2.8813	2.8813	2.8813	2.8813
H8	2.2550	1.0903	2.4652	3.1511	2.2550	2.8813	2.8813		1.8053	3.5555	2.2907	3.5555	4.0959
H9	2.2550	1.0903	3.1511	2.4652	2.2550	2.8813	2.8813	1.8053		4.0959	3.5555	2.2907	3.5555
H10	2.2550	3.1511	1.0903	2.4652	2.2550	2.8813	2.8813	3.5555	4.0959		1.8053	3.5555	2.2907
H11	2.2550	2.4652	1.0903	3.1511	2.2550	2.8813	2.8813	2.2907	3.5555	1.8053		4.0959	3.5555
H12	2.2550	2.4652	3.1511	1.0903	2.2550	2.8813	2.8813	3.5555	2.2907	3.5555	4.0959		1.8053
H13	2.2550	3.1511	2.4652	1.0903	2.2550	2.8813	2.8813	4.0959	3.5555	2.2907	3.5555	1.8053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.298	C1	C2	H8	116.558
C1	C2	H9	116.558	C1	C3	C5	74.298
C1	C3	H10	116.558	C1	C3	H11	116.558
C1	C4	C5	74.298	C1	C4	H12	116.558
C1	C4	H13	116.558	C2	C1	C3	87.305
C2	C1	C4	87.305	C2	C1	H6	127.149
C2	C5	C3	87.305	C2	C5	C4	87.305
C2	C5	H7	127.149	C3	C1	C4	87.305
C3	C1	H6	127.149	C3	C5	C4	87.305
C3	C5	H7	127.149	C4	C1	H6	127.149
C4	C5	H7	127.149	C5	C2	H8	116.558
C5	C2	H9	116.558	C5	C3	H10	116.558
C5	C3	H11	116.558	C5	C4	H12	116.558
C5	C4	H13	116.558	H8	C2	H9	111.759
H10	C3	H11	111.759	H12	C4	H13	111.759

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

using model chemistry: mPW1PW91/aug-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	-0.104
2	C	-0.467
3	C	-0.467
4	C	-0.467
5	C	-0.104
6	H	0.380
7	H	0.380
8	H	0.142
9	H	0.142
10	H	0.142
11	H	0.142
12	H	0.142
13	H	0.142

<r²>	91.171
(<r²>)^1/2	9.548

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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