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	hartrees
Energy at 0K	-195.046392
Energy at 298.15K
HF Energy	-194.812681
Nuclear repulsion energy	179.396575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3142	2992	0.00
2	A₁'	3086	2939	0.00
3	A₁'	1579	1503	0.00
4	A₁'	1137	1083	0.00
5	A₁'	916	872	0.00
6	A₁"	1007	959	0.00
7	A₂'	3147	2997	0.00
8	A₂'	981	934	0.00
9	A₂"	3137	2987	140.99
10	A₂"	1269	1209	41.26
11	A₂"	858	817	5.39
12	E'	3152	3002	74.08
12	E'	3152	3002	74.08
13	E'	3081	2934	85.94
13	E'	3081	2934	85.94
14	E'	1528	1455	0.11
14	E'	1528	1455	0.11
15	E'	1275	1214	1.85
15	E'	1275	1214	1.85
16	E'	1130	1076	0.44
16	E'	1130	1076	0.44
17	E'	914	870	0.63
17	E'	914	870	0.63
18	E'	551	525	0.18
18	E'	551	525	0.18
19	E"	1229	1170	0.00
19	E"	1229	1170	0.00
20	E"	1157	1102	0.00
20	E"	1157	1102	0.00
21	E"	1037	988	0.00
21	E"	1037	988	0.00
22	E"	797	759	0.00
22	E"	797	759	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.940
C2	0.000	1.239	0.000
C3	1.073	-0.619	0.000
C4	-1.073	-0.619	0.000
C5	0.000	0.000	-0.940
H6	0.000	0.000	2.030
H7	0.000	0.000	-2.030
H8	0.903	1.853	0.000
H9	-0.903	1.853	0.000
H10	1.153	-1.709	0.000
H11	2.057	-0.144	0.000
H12	-2.057	-0.144	0.000
H13	-1.153	-1.709	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5546	1.5546	1.5546	1.8791	1.0908	2.9699	2.2658	2.2658	2.2658	2.2658	2.2658	2.2658
C2	1.5546		2.1452	2.1452	1.5546	2.3783	2.3783	1.0928	1.0928	3.1652	2.4784	2.4784	3.1652
C3	1.5546	2.1452		2.1452	1.5546	2.3783	2.3783	2.4784	3.1652	1.0928	1.0928	3.1652	2.4784
C4	1.5546	2.1452	2.1452		1.5546	2.3783	2.3783	3.1652	2.4784	2.4784	3.1652	1.0928	1.0928
C5	1.8791	1.5546	1.5546	1.5546		2.9699	1.0908	2.2658	2.2658	2.2658	2.2658	2.2658	2.2658
H6	1.0908	2.3783	2.3783	2.3783	2.9699		4.0607	2.8937	2.8937	2.8937	2.8937	2.8937	2.8937
H7	2.9699	2.3783	2.3783	2.3783	1.0908	4.0607		2.8937	2.8937	2.8937	2.8937	2.8937	2.8937
H8	2.2658	1.0928	2.4784	3.1652	2.2658	2.8937	2.8937		1.8070	3.5712	2.3065	3.5712	4.1135
H9	2.2658	1.0928	3.1652	2.4784	2.2658	2.8937	2.8937	1.8070		4.1135	3.5712	2.3065	3.5712
H10	2.2658	3.1652	1.0928	2.4784	2.2658	2.8937	2.8937	3.5712	4.1135		1.8070	3.5712	2.3065
H11	2.2658	2.4784	1.0928	3.1652	2.2658	2.8937	2.8937	2.3065	3.5712	1.8070		4.1135	3.5712
H12	2.2658	2.4784	3.1652	1.0928	2.2658	2.8937	2.8937	3.5712	2.3065	3.5712	4.1135		1.8070
H13	2.2658	3.1652	2.4784	1.0928	2.2658	2.8937	2.8937	4.1135	3.5712	2.3065	3.5712	1.8070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.368	C1	C2	H8	116.629
C1	C2	H9	116.629	C1	C3	C5	74.368
C1	C3	H10	116.629	C1	C3	H11	116.629
C1	C4	C5	74.368	C1	C4	H12	116.629
C1	C4	H13	116.629	C2	C1	C3	87.254
C2	C1	C4	87.254	C2	C1	H6	127.184
C2	C5	C3	87.254	C2	C5	C4	87.254
C2	C5	H7	127.184	C3	C1	C4	87.254
C3	C1	H6	127.184	C3	C5	C4	87.254
C3	C5	H7	127.184	C4	C1	H6	127.184
C4	C5	H7	127.184	C5	C2	H8	116.629
C5	C2	H9	116.629	C5	C3	H10	116.629
C5	C3	H11	116.629	C5	C4	H12	116.629
C5	C4	H13	116.629	H8	C2	H9	111.531
H10	C3	H11	111.531	H12	C4	H13	111.531

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

using model chemistry: B2PLYP/6-31+G**

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	0.087
2	C	-0.389
3	C	-0.389
4	C	-0.389
5	C	0.087
6	H	0.111
7	H	0.111
8	H	0.128
9	H	0.128
10	H	0.128
11	H	0.128
12	H	0.128
13	H	0.128

<r²>	92.282
(<r²>)^1/2	9.606

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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