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	hartrees
Energy at 0K	-195.302673
Energy at 298.15K
HF Energy	-195.302673
Nuclear repulsion energy	179.044709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3088	3002	0.00
2	A₁'	3031	2947	0.00
3	A₁'	1530	1488	0.00
4	A₁'	1131	1100	0.00
5	A₁'	902	877	0.00
6	A₁"	990	962	0.00
7	A₂'	3095	3009	0.00
8	A₂'	939	913	0.00
9	A₂"	3080	2995	152.51
10	A₂"	1254	1219	26.60
11	A₂"	862	838	3.62
12	E'	3099	3014	76.86
12	E'	3099	3014	76.89
13	E'	3028	2944	91.49
13	E'	3028	2944	91.48
14	E'	1478	1437	0.00
14	E'	1478	1437	0.00
15	E'	1261	1227	1.49
15	E'	1261	1226	1.49
16	E'	1102	1072	0.57
16	E'	1102	1072	0.57
17	E'	912	887	0.18
17	E'	912	887	0.18
18	E'	514	500	0.23
18	E'	514	500	0.23
19	E"	1197	1164	0.00
19	E"	1197	1164	0.00
20	E"	1143	1111	0.00
20	E"	1143	1111	0.00
21	E"	1015	987	0.00
21	E"	1015	987	0.00
22	E"	799	777	0.00
22	E"	799	777	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.940
C2	0.000	1.238	0.000
C3	1.072	-0.619	0.000
C4	-1.072	-0.619	0.000
C5	0.000	0.000	-0.940
H6	0.000	0.000	2.041
H7	0.000	0.000	-2.041
H8	0.912	1.857	0.000
H9	-0.912	1.857	0.000
H10	1.152	-1.718	0.000
H11	2.064	-0.139	0.000
H12	-2.064	-0.139	0.000
H13	-1.152	-1.718	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5549	1.5549	1.5549	1.8810	1.1005	2.9815	2.2726	2.2726	2.2726	2.2726	2.2726	2.2726
C2	1.5549		2.1446	2.1446	1.5549	2.3872	2.3872	1.1021	1.1021	3.1731	2.4814	2.4814	3.1731
C3	1.5549	2.1446		2.1446	1.5549	2.3872	2.3872	2.4814	3.1731	1.1021	1.1021	3.1731	2.4814
C4	1.5549	2.1446	2.1446		1.5549	2.3872	2.3872	3.1731	2.4814	2.4814	3.1731	1.1021	1.1021
C5	1.8810	1.5549	1.5549	1.5549		2.9815	1.1005	2.2726	2.2726	2.2726	2.2726	2.2726	2.2726
H6	1.1005	2.3872	2.3872	2.3872	2.9815		4.0820	2.9062	2.9062	2.9062	2.9062	2.9062	2.9062
H7	2.9815	2.3872	2.3872	2.3872	1.1005	4.0820		2.9062	2.9062	2.9062	2.9062	2.9062	2.9062
H8	2.2726	1.1021	2.4814	3.1731	2.2726	2.9062	2.9062		1.8239	3.5834	2.3046	3.5834	4.1285
H9	2.2726	1.1021	3.1731	2.4814	2.2726	2.9062	2.9062	1.8239		4.1285	3.5834	2.3046	3.5834
H10	2.2726	3.1731	1.1021	2.4814	2.2726	2.9062	2.9062	3.5834	4.1285		1.8239	3.5834	2.3046
H11	2.2726	2.4814	1.1021	3.1731	2.2726	2.9062	2.9062	2.3046	3.5834	1.8239		4.1285	3.5834
H12	2.2726	2.4814	3.1731	1.1021	2.2726	2.9062	2.9062	3.5834	2.3046	3.5834	4.1285		1.8239
H13	2.2726	3.1731	2.4814	1.1021	2.2726	2.9062	2.9062	4.1285	3.5834	2.3046	3.5834	1.8239

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.437	C1	C2	H8	116.562
C1	C2	H9	116.562	C1	C3	C5	74.437
C1	C3	H10	116.562	C1	C3	H11	116.562
C1	C4	C5	74.437	C1	C4	H12	116.562
C1	C4	H13	116.562	C2	C1	C3	87.204
C2	C1	C4	87.204	C2	C1	H6	127.218
C2	C5	C3	87.204	C2	C5	C4	87.204
C2	C5	H7	127.218	C3	C1	C4	87.204
C3	C1	H6	127.218	C3	C5	C4	87.204
C3	C5	H7	127.218	C4	C1	H6	127.218
C4	C5	H7	127.218	C5	C2	H8	116.562
C5	C2	H9	116.562	C5	C3	H10	116.562
C5	C3	H11	116.562	C5	C4	H12	116.562
C5	C4	H13	116.562	H8	C2	H9	111.677
H10	C3	H11	111.677	H12	C4	H13	111.677

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

using model chemistry: TPSSh/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	-0.103
2	C	0.059
3	C	0.059
4	C	0.059
5	C	-0.103
6	H	-0.031
7	H	-0.031
8	H	0.015
9	H	0.015
10	H	0.015
11	H	0.015
12	H	0.015
13	H	0.015

<r²>	92.151
(<r²>)^1/2	9.600

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

using model chemistry: TPSSh/cc-pVDZ

States and conformations

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