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	hartrees
Energy at 0K	-195.151283
Energy at 298.15K
HF Energy	-195.151283
Nuclear repulsion energy	178.363020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3039	3039	0.00
2	A₁'	2994	2994	0.00
3	A₁'	1515	1515	0.00
4	A₁'	1089	1089	0.00
5	A₁'	879	879	0.00
6	A₁"	966	966	0.00
7	A₂'	3058	3058	0.00
8	A₂'	938	938	0.00
9	A₂"	3033	3033	181.84
10	A₂"	1210	1210	37.44
11	A₂"	827	827	3.24
12	E'	3063	3063	87.19
12	E'	3063	3063	87.16
13	E'	2990	2990	104.70
13	E'	2990	2990	104.75
14	E'	1464	1464	0.12
14	E'	1464	1464	0.12
15	E'	1221	1221	2.06
15	E'	1221	1221	2.05
16	E'	1085	1085	0.32
16	E'	1085	1085	0.32
17	E'	880	880	0.31
17	E'	880	880	0.31
18	E'	533	533	0.13
18	E'	533	533	0.13
19	E"	1167	1167	0.00
19	E"	1167	1167	0.00
20	E"	1103	1103	0.00
20	E"	1103	1103	0.00
21	E"	987	987	0.00
21	E"	987	987	0.00
22	E"	762	762	0.00
22	E"	762	762	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.942
C2	0.000	1.246	0.000
C3	1.079	-0.623	0.000
C4	-1.079	-0.623	0.000
C5	0.000	0.000	-0.942
H6	0.000	0.000	2.043
H7	0.000	0.000	-2.043
H8	0.911	1.866	0.000
H9	-0.911	1.866	0.000
H10	1.160	-1.722	0.000
H11	2.072	-0.144	0.000
H12	-2.072	-0.144	0.000
H13	-1.160	-1.722	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5619	1.5619	1.5619	1.8835	1.1017	2.9853	2.2802	2.2802	2.2802	2.2802	2.2802	2.2802
C2	1.5619		2.1582	2.1582	1.5619	2.3934	2.3934	1.1023	1.1023	3.1870	2.4946	2.4946	3.1870
C3	1.5619	2.1582		2.1582	1.5619	2.3934	2.3934	2.4946	3.1870	1.1023	1.1023	3.1870	2.4946
C4	1.5619	2.1582	2.1582		1.5619	2.3934	2.3934	3.1870	2.4946	2.4946	3.1870	1.1023	1.1023
C5	1.8835	1.5619	1.5619	1.5619		2.9853	1.1017	2.2802	2.2802	2.2802	2.2802	2.2802	2.2802
H6	1.1017	2.3934	2.3934	2.3934	2.9853		4.0870	2.9135	2.9135	2.9135	2.9135	2.9135	2.9135
H7	2.9853	2.3934	2.3934	2.3934	1.1017	4.0870		2.9135	2.9135	2.9135	2.9135	2.9135	2.9135
H8	2.2802	1.1023	2.4946	3.1870	2.2802	2.9135	2.9135		1.8229	3.5969	2.3205	3.5969	4.1434
H9	2.2802	1.1023	3.1870	2.4946	2.2802	2.9135	2.9135	1.8229		4.1434	3.5969	2.3205	3.5969
H10	2.2802	3.1870	1.1023	2.4946	2.2802	2.9135	2.9135	3.5969	4.1434		1.8229	3.5969	2.3205
H11	2.2802	2.4946	1.1023	3.1870	2.2802	2.9135	2.9135	2.3205	3.5969	1.8229		4.1434	3.5969
H12	2.2802	2.4946	3.1870	1.1023	2.2802	2.9135	2.9135	3.5969	2.3205	3.5969	4.1434		1.8229
H13	2.2802	3.1870	2.4946	1.1023	2.2802	2.9135	2.9135	4.1434	3.5969	2.3205	3.5969	1.8229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.165	C1	C2	H8	116.659
C1	C2	H9	116.659	C1	C3	C5	74.165
C1	C3	H10	116.659	C1	C3	H11	116.659
C1	C4	C5	74.165	C1	C4	H12	116.659
C1	C4	H13	116.659	C2	C1	C3	87.401
C2	C1	C4	87.401	C2	C1	H6	127.083
C2	C5	C3	87.401	C2	C5	C4	87.401
C2	C5	H7	127.083	C3	C1	C4	87.401
C3	C1	H6	127.083	C3	C5	C4	87.401
C3	C5	H7	127.083	C4	C1	H6	127.083
C4	C5	H7	127.083	C5	C2	H8	116.659
C5	C2	H9	116.659	C5	C3	H10	116.659
C5	C3	H11	116.659	C5	C4	H12	116.659
C5	C4	H13	116.659	H8	C2	H9	111.555
H10	C3	H11	111.555	H12	C4	H13	111.555

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

using model chemistry: B97D3/aug-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	1.059
2	C	0.898
3	C	0.898
4	C	0.898
5	C	1.059
6	H	-0.657
7	H	-0.657
8	H	-0.583
9	H	-0.583
10	H	-0.583
11	H	-0.583
12	H	-0.583
13	H	-0.583

<r²>	93.048
(<r²>)^1/2	9.646

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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