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	hartrees
Energy at 0K	-195.283356
Energy at 298.15K
HF Energy	-195.283356
Nuclear repulsion energy	180.267946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3116	3116	0.00
2	A₁'	3059	3059	0.00
3	A₁'	1552	1552	0.00
4	A₁'	1141	1141	0.00
5	A₁'	910	910	0.00
6	A₁"	1008	1008	0.00
7	A₂'	3119	3119	0.00
8	A₂'	966	966	0.00
9	A₂"	3111	3111	128.91
10	A₂"	1262	1262	43.04
11	A₂"	870	870	4.86
12	E'	3124	3124	65.20
12	E'	3124	3124	65.20
13	E'	3055	3055	80.65
13	E'	3055	3055	80.64
14	E'	1499	1499	0.96
14	E'	1499	1499	0.96
15	E'	1272	1272	2.85
15	E'	1272	1272	2.85
16	E'	1119	1119	0.29
16	E'	1119	1119	0.29
17	E'	924	924	0.47
17	E'	924	924	0.47
18	E'	538	538	0.22
18	E'	538	538	0.22
19	E"	1219	1219	0.00
19	E"	1219	1219	0.00
20	E"	1152	1152	0.00
20	E"	1152	1152	0.00
21	E"	1034	1034	0.00
21	E"	1034	1034	0.00
22	E"	807	807	0.00
22	E"	807	807	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.933
C2	0.000	1.232	0.000
C3	1.067	-0.616	0.000
C4	-1.067	-0.616	0.000
C5	0.000	0.000	-0.933
H6	0.000	0.000	2.022
H7	0.000	0.000	-2.022
H8	0.902	1.845	0.000
H9	-0.902	1.845	0.000
H10	1.146	-1.704	0.000
H11	2.049	-0.141	0.000
H12	-2.049	-0.141	0.000
H13	-1.146	-1.704	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5458	1.5458	1.5458	1.8664	1.0889	2.9553	2.2557	2.2557	2.2557	2.2557	2.2557	2.2557
C2	1.5458		2.1343	2.1343	1.5458	2.3680	2.3680	1.0906	1.0906	3.1520	2.4663	2.4663	3.1520
C3	1.5458	2.1343		2.1343	1.5458	2.3680	2.3680	2.4663	3.1520	1.0906	1.0906	3.1520	2.4663
C4	1.5458	2.1343	2.1343		1.5458	2.3680	2.3680	3.1520	2.4663	2.4663	3.1520	1.0906	1.0906
C5	1.8664	1.5458	1.5458	1.5458		2.9553	1.0889	2.2557	2.2557	2.2557	2.2557	2.2557	2.2557
H6	1.0889	2.3680	2.3680	2.3680	2.9553		4.0442	2.8820	2.8820	2.8820	2.8820	2.8820	2.8820
H7	2.9553	2.3680	2.3680	2.3680	1.0889	4.0442		2.8820	2.8820	2.8820	2.8820	2.8820	2.8820
H8	2.2557	1.0906	2.4663	3.1520	2.2557	2.8820	2.8820		1.8050	3.5569	2.2925	3.5569	4.0975
H9	2.2557	1.0906	3.1520	2.4663	2.2557	2.8820	2.8820	1.8050		4.0975	3.5569	2.2925	3.5569
H10	2.2557	3.1520	1.0906	2.4663	2.2557	2.8820	2.8820	3.5569	4.0975		1.8050	3.5569	2.2925
H11	2.2557	2.4663	1.0906	3.1520	2.2557	2.8820	2.8820	2.2925	3.5569	1.8050		4.0975	3.5569
H12	2.2557	2.4663	3.1520	1.0906	2.2557	2.8820	2.8820	3.5569	2.2925	3.5569	4.0975		1.8050
H13	2.2557	3.1520	2.4663	1.0906	2.2557	2.8820	2.8820	4.0975	3.5569	2.2925	3.5569	1.8050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.275	C1	C2	H8	116.591
C1	C2	H9	116.591	C1	C3	C5	74.275
C1	C3	H10	116.591	C1	C3	H11	116.591
C1	C4	C5	74.275	C1	C4	H12	116.591
C1	C4	H13	116.591	C2	C1	C3	87.321
C2	C1	C4	87.321	C2	C1	H6	127.138
C2	C5	C3	87.321	C2	C5	C4	87.321
C2	C5	H7	127.138	C3	C1	C4	87.321
C3	C1	H6	127.138	C3	C5	C4	87.321
C3	C5	H7	127.138	C4	C1	H6	127.138
C4	C5	H7	127.138	C5	C2	H8	116.591
C5	C2	H9	116.591	C5	C3	H10	116.591
C5	C3	H11	116.591	C5	C4	H12	116.591
C5	C4	H13	116.591	H8	C2	H9	111.682
H10	C3	H11	111.682	H12	C4	H13	111.682

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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	0.246
2	C	-0.466
3	C	-0.466
4	C	-0.466
5	C	0.246
6	H	0.095
7	H	0.095
8	H	0.119
9	H	0.119
10	H	0.119
11	H	0.119
12	H	0.119
13	H	0.119

<r²>	91.198
(<r²>)^1/2	9.550

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

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