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	hartrees
Energy at 0K	-194.100991
Energy at 298.15K
HF Energy	-194.100991
Nuclear repulsion energy	177.571637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3208	3039	0.00
2	A₁'	3114	2949	0.00
3	A₁'	1575	1492	0.00
4	A₁'	1133	1073	0.00
5	A₁'	944	894	0.00
6	A₁"	1031	976	0.00
7	A₂'	3180	3012	0.00
8	A₂'	957	907	0.00
9	A₂"	3199	3030	60.50
10	A₂"	1272	1205	48.63
11	A₂"	849	804	7.03
12	E'	3186	3017	34.53
12	E'	3186	3017	34.71
13	E'	3109	2945	41.24
13	E'	3109	2945	41.04
14	E'	1529	1448	1.54
14	E'	1529	1448	1.55
15	E'	1278	1211	3.37
15	E'	1278	1210	3.37
16	E'	1119	1060	0.04
16	E'	1119	1060	0.04
17	E'	921	872	1.28
17	E'	921	872	1.27
18	E'	554	525	0.20
18	E'	554	525	0.19
19	E"	1260	1193	0.00
19	E"	1260	1193	0.00
20	E"	1173	1111	0.00
20	E"	1172	1111	0.00
21	E"	1075	1018	0.00
21	E"	1075	1018	0.00
22	E"	795	753	0.00
22	E"	795	753	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.957
C2	0.000	1.255	0.000
C3	1.086	-0.627	0.000
C4	-1.086	-0.627	0.000
C5	0.000	0.000	-0.957
H6	0.000	0.000	2.041
H7	0.000	0.000	-2.041
H8	0.910	1.857	0.000
H9	-0.910	1.857	0.000
H10	1.153	-1.717	0.000
H11	2.063	-0.140	0.000
H12	-2.063	-0.140	0.000
H13	-1.153	-1.717	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5778	1.5778	1.5778	1.9138	1.0845	2.9983	2.2786	2.2786	2.2786	2.2786	2.2786	2.2786
C2	1.5778		2.1729	2.1729	1.5778	2.3961	2.3961	1.0915	1.0915	3.1871	2.4903	2.4903	3.1871
C3	1.5778	2.1729		2.1729	1.5778	2.3961	2.3961	2.4903	3.1871	1.0915	1.0915	3.1871	2.4903
C4	1.5778	2.1729	2.1729		1.5778	2.3961	2.3961	3.1871	2.4903	2.4903	3.1871	1.0915	1.0915
C5	1.9138	1.5778	1.5778	1.5778		2.9983	1.0845	2.2786	2.2786	2.2786	2.2786	2.2786	2.2786
H6	1.0845	2.3961	2.3961	2.3961	2.9983		4.0828	2.9058	2.9058	2.9058	2.9058	2.9058	2.9058
H7	2.9983	2.3961	2.3961	2.3961	1.0845	4.0828		2.9058	2.9058	2.9058	2.9058	2.9058	2.9058
H8	2.2786	1.0915	2.4903	3.1871	2.2786	2.9058	2.9058		1.8206	3.5817	2.3058	3.5817	4.1263
H9	2.2786	1.0915	3.1871	2.4903	2.2786	2.9058	2.9058	1.8206		4.1263	3.5817	2.3058	3.5817
H10	2.2786	3.1871	1.0915	2.4903	2.2786	2.9058	2.9058	3.5817	4.1263		1.8206	3.5817	2.3058
H11	2.2786	2.4903	1.0915	3.1871	2.2786	2.9058	2.9058	2.3058	3.5817	1.8206		4.1263	3.5817
H12	2.2786	2.4903	3.1871	1.0915	2.2786	2.9058	2.9058	3.5817	2.3058	3.5817	4.1263		1.8206
H13	2.2786	3.1871	2.4903	1.0915	2.2786	2.9058	2.9058	4.1263	3.5817	2.3058	3.5817	1.8206

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.671	C1	C2	H8	116.022
C1	C2	H9	116.022	C1	C3	C5	74.671
C1	C3	H10	116.022	C1	C3	H11	116.022
C1	C4	C5	74.671	C1	C4	H12	116.022
C1	C4	H13	116.022	C2	C1	C3	87.035
C2	C1	C4	87.035	C2	C1	H6	127.336
C2	C5	C3	87.035	C2	C5	C4	87.035
C2	C5	H7	127.336	C3	C1	C4	87.035
C3	C1	H6	127.336	C3	C5	C4	87.035
C3	C5	H7	127.336	C4	C1	H6	127.336
C4	C5	H7	127.336	C5	C2	H8	116.022
C5	C2	H9	116.022	C5	C3	H10	116.022
C5	C3	H11	116.022	C5	C4	H12	116.022
C5	C4	H13	116.022	H8	C2	H9	113.022
H10	C3	H11	113.022	H12	C4	H13	113.022

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

using model chemistry: M06-2X/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	-0.405
2	C	-0.229
3	C	-0.229
4	C	-0.229
5	C	-0.405
6	H	0.173
7	H	0.173
8	H	0.192
9	H	0.192
10	H	0.192
11	H	0.192
12	H	0.192
13	H	0.192

<r²>	93.248
(<r²>)^1/2	9.656

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

using model chemistry: M06-2X/3-21G*

States and conformations

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