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	hartrees
Energy at 0K	-195.143510
Energy at 298.15K
HF Energy	-194.866246
Nuclear repulsion energy	179.731247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3126	3126	0.00
2	A₁'	3069	3069	0.00
3	A₁'	1562	1562	0.00
4	A₁'	1127	1127	0.00
5	A₁'	911	911	0.00
6	A₁"	1010	1010	0.00
7	A₂'	3128	3128	0.00
8	A₂'	972	972	0.00
9	A₂"	3121	3121	124.23
10	A₂"	1257	1257	38.60
11	A₂"	852	852	4.18
12	E'	3133	3133	64.45
12	E'	3133	3133	64.45
13	E'	3064	3064	79.07
13	E'	3064	3064	79.08
14	E'	1512	1512	0.47
14	E'	1512	1512	0.47
15	E'	1268	1268	2.04
15	E'	1268	1268	2.04
16	E'	1123	1123	0.37
16	E'	1123	1123	0.37
17	E'	908	908	0.46
17	E'	908	908	0.46
18	E'	542	542	0.16
18	E'	542	542	0.16
19	E"	1222	1222	0.00
19	E"	1222	1222	0.00
20	E"	1151	1151	0.00
20	E"	1151	1151	0.00
21	E"	1036	1036	0.00
21	E"	1036	1036	0.00
22	E"	788	788	0.00
22	E"	788	788	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.938
C2	0.000	1.237	0.000
C3	1.072	-0.619	0.000
C4	-1.072	-0.619	0.000
C5	0.000	0.000	-0.938
H6	0.000	0.000	2.025
H7	0.000	0.000	-2.025
H8	0.902	1.848	0.000
H9	-0.902	1.848	0.000
H10	1.149	-1.705	0.000
H11	2.051	-0.143	0.000
H12	-2.051	-0.143	0.000
H13	-1.149	-1.705	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5525	1.5525	1.5525	1.8756	1.0871	2.9627	2.2598	2.2598	2.2598	2.2598	2.2598	2.2598
C2	1.5525		2.1430	2.1430	1.5525	2.3730	2.3730	1.0891	1.0891	3.1587	2.4721	2.4721	3.1587
C3	1.5525	2.1430		2.1430	1.5525	2.3730	2.3730	2.4721	3.1587	1.0891	1.0891	3.1587	2.4721
C4	1.5525	2.1430	2.1430		1.5525	2.3730	2.3730	3.1587	2.4721	2.4721	3.1587	1.0891	1.0891
C5	1.8756	1.5525	1.5525	1.5525		2.9627	1.0871	2.2598	2.2598	2.2598	2.2598	2.2598	2.2598
H6	1.0871	2.3730	2.3730	2.3730	2.9627		4.0499	2.8858	2.8858	2.8858	2.8858	2.8858	2.8858
H7	2.9627	2.3730	2.3730	2.3730	1.0871	4.0499		2.8858	2.8858	2.8858	2.8858	2.8858	2.8858
H8	2.2598	1.0891	2.4721	3.1587	2.2598	2.8858	2.8858		1.8039	3.5612	2.2983	3.5612	4.1022
H9	2.2598	1.0891	3.1587	2.4721	2.2598	2.8858	2.8858	1.8039		4.1022	3.5612	2.2983	3.5612
H10	2.2598	3.1587	1.0891	2.4721	2.2598	2.8858	2.8858	3.5612	4.1022		1.8039	3.5612	2.2983
H11	2.2598	2.4721	1.0891	3.1587	2.2598	2.8858	2.8858	2.2983	3.5612	1.8039		4.1022	3.5612
H12	2.2598	2.4721	3.1587	1.0891	2.2598	2.8858	2.8858	3.5612	2.2983	3.5612	4.1022		1.8039
H13	2.2598	3.1587	2.4721	1.0891	2.2598	2.8858	2.8858	4.1022	3.5612	2.2983	3.5612	1.8039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.320	C1	C2	H8	116.530
C1	C2	H9	116.530	C1	C3	C5	74.320
C1	C3	H10	116.530	C1	C3	H11	116.530
C1	C4	C5	74.320	C1	C4	H12	116.530
C1	C4	H13	116.530	C2	C1	C3	87.289
C2	C1	C4	87.289	C2	C1	H6	127.160
C2	C5	C3	87.289	C2	C5	C4	87.289
C2	C5	H7	127.160	C3	C1	C4	87.289
C3	C1	H6	127.160	C3	C5	C4	87.289
C3	C5	H7	127.160	C4	C1	H6	127.160
C4	C5	H7	127.160	C5	C2	H8	116.530
C5	C2	H9	116.530	C5	C3	H10	116.530
C5	C3	H11	116.530	C5	C4	H12	116.530
C5	C4	H13	116.530	H8	C2	H9	111.824
H10	C3	H11	111.824	H12	C4	H13	111.824

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

using model chemistry: B2PLYP/Def2TZVPP

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	-0.094
2	C	-0.127
3	C	-0.127
4	C	-0.127
5	C	-0.094
6	H	0.104
7	H	0.104
8	H	0.060
9	H	0.060
10	H	0.060
11	H	0.060
12	H	0.060
13	H	0.060

<r²>	91.896
(<r²>)^1/2	9.586

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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