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	hartrees
Energy at 0K	-194.095532
Energy at 298.15K
HF Energy	-194.095532
Nuclear repulsion energy	178.214806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3209	3070	0.00
2	A₁'	3102	2968	0.00
3	A₁'	1569	1501	0.00
4	A₁'	1138	1089	0.00
5	A₁'	946	905	0.00
6	A₁"	1027	982	0.00
7	A₂'	3173	3036	0.00
8	A₂'	950	909	0.00
9	A₂"	3199	3060	75.17
10	A₂"	1263	1208	51.68
11	A₂"	850	813	7.43
12	E'	3180	3042	44.03
12	E'	3180	3042	44.03
13	E'	3098	2964	52.40
13	E'	3098	2964	52.41
14	E'	1521	1456	1.90
14	E'	1521	1456	1.90
15	E'	1270	1215	4.20
15	E'	1270	1215	4.21
16	E'	1114	1066	0.07
16	E'	1114	1066	0.07
17	E'	916	877	1.24
17	E'	916	877	1.24
18	E'	544	521	0.18
18	E'	544	521	0.18
19	E"	1252	1198	0.00
19	E"	1252	1198	0.00
20	E"	1166	1115	0.00
20	E"	1166	1115	0.00
21	E"	1069	1023	0.00
21	E"	1069	1023	0.00
22	E"	793	759	0.00
22	E"	793	759	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.955
C2	0.000	1.248	0.000
C3	1.080	-0.624	0.000
C4	-1.080	-0.624	0.000
C5	0.000	0.000	-0.955
H6	0.000	0.000	2.038
H7	0.000	0.000	-2.038
H8	0.910	1.849	0.000
H9	-0.910	1.849	0.000
H10	1.146	-1.713	0.000
H11	2.057	-0.136	0.000
H12	-2.057	-0.136	0.000
H13	-1.146	-1.713	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5711	1.5711	1.5711	1.9098	1.0833	2.9931	2.2715	2.2715	2.2715	2.2715	2.2715	2.2715
C2	1.5711		2.1608	2.1608	1.5711	2.3897	2.3897	1.0910	1.0910	3.1746	2.4789	2.4789	3.1746
C3	1.5711	2.1608		2.1608	1.5711	2.3897	2.3897	2.4789	3.1746	1.0910	1.0910	3.1746	2.4789
C4	1.5711	2.1608	2.1608		1.5711	2.3897	2.3897	3.1746	2.4789	2.4789	3.1746	1.0910	1.0910
C5	1.9098	1.5711	1.5711	1.5711		2.9931	1.0833	2.2715	2.2715	2.2715	2.2715	2.2715	2.2715
H6	1.0833	2.3897	2.3897	2.3897	2.9931		4.0763	2.8986	2.8986	2.8986	2.8986	2.8986	2.8986
H7	2.9931	2.3897	2.3897	2.3897	1.0833	4.0763		2.8986	2.8986	2.8986	2.8986	2.8986	2.8986
H8	2.2715	1.0910	2.4789	3.1746	2.2715	2.8986	2.8986		1.8202	3.5699	2.2929	3.5699	4.1131
H9	2.2715	1.0910	3.1746	2.4789	2.2715	2.8986	2.8986	1.8202		4.1131	3.5699	2.2929	3.5699
H10	2.2715	3.1746	1.0910	2.4789	2.2715	2.8986	2.8986	3.5699	4.1131		1.8202	3.5699	2.2929
H11	2.2715	2.4789	1.0910	3.1746	2.2715	2.8986	2.8986	2.2929	3.5699	1.8202		4.1131	3.5699
H12	2.2715	2.4789	3.1746	1.0910	2.2715	2.8986	2.8986	3.5699	2.2929	3.5699	4.1131		1.8202
H13	2.2715	3.1746	2.4789	1.0910	2.2715	2.8986	2.8986	4.1131	3.5699	2.2929	3.5699	1.8202

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.862	C1	C2	H8	115.972
C1	C2	H9	115.972	C1	C3	C5	74.862
C1	C3	H10	115.972	C1	C3	H11	115.972
C1	C4	C5	74.862	C1	C4	H12	115.972
C1	C4	H13	115.972	C2	C1	C3	86.896
C2	C1	C4	86.896	C2	C1	H6	127.431
C2	C5	C3	86.896	C2	C5	C4	86.896
C2	C5	H7	127.431	C3	C1	C4	86.896
C3	C1	H6	127.431	C3	C5	C4	86.896
C3	C5	H7	127.431	C4	C1	H6	127.431
C4	C5	H7	127.431	C5	C2	H8	115.972
C5	C2	H9	115.972	C5	C3	H10	115.972
C5	C3	H11	115.972	C5	C4	H12	115.972
C5	C4	H13	115.972	H8	C2	H9	113.061
H10	C3	H11	113.061	H12	C4	H13	113.061

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

using model chemistry: B1B95/3-21G

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	-0.392
2	C	-0.261
3	C	-0.261
4	C	-0.261
5	C	-0.392
6	H	0.175
7	H	0.175
8	H	0.203
9	H	0.203
10	H	0.203
11	H	0.203
12	H	0.203
13	H	0.203

<r²>	92.497
(<r²>)^1/2	9.618

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

using model chemistry: B1B95/3-21G

States and conformations

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