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	hartrees
Energy at 0K	-195.275587
Energy at 298.15K
HF Energy	-195.275587
Nuclear repulsion energy	179.164727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3102	2993	0.00
2	A₁'	3048	2941	0.00
3	A₁'	1552	1497	0.00
4	A₁'	1121	1082	0.00
5	A₁'	907	875	0.00
6	A₁"	999	964	0.00
7	A₂'	3105	2996	0.00
8	A₂'	962	928	0.00
9	A₂"	3095	2987	133.41
10	A₂"	1258	1214	23.57
11	A₂"	852	822	2.74
12	E'	3110	3001	65.38
12	E'	3110	3001	65.38
13	E'	3042	2936	76.70
13	E'	3042	2936	76.70
14	E'	1499	1447	0.01
14	E'	1499	1447	0.01
15	E'	1266	1221	0.76
15	E'	1266	1221	0.76
16	E'	1117	1078	0.52
16	E'	1117	1078	0.52
17	E'	906	875	0.20
17	E'	906	875	0.20
18	E'	540	521	0.26
18	E'	540	521	0.26
19	E"	1210	1167	0.00
19	E"	1210	1167	0.00
20	E"	1147	1107	0.00
20	E"	1147	1107	0.00
21	E"	1027	991	0.00
21	E"	1027	991	0.00
22	E"	783	755	0.00
22	E"	783	755	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.940
C2	0.000	1.241	0.000
C3	1.075	-0.620	0.000
C4	-1.075	-0.620	0.000
C5	0.000	0.000	-0.940
H6	0.000	0.000	2.031
H7	0.000	0.000	-2.031
H8	0.904	1.857	0.000
H9	-0.904	1.857	0.000
H10	1.156	-1.711	0.000
H11	2.060	-0.146	0.000
H12	-2.060	-0.146	0.000
H13	-1.156	-1.711	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5566	1.5566	1.5566	1.8794	1.0911	2.9705	2.2691	2.2691	2.2691	2.2691	2.2691	2.2691
C2	1.5566		2.1494	2.1494	1.5566	2.3800	2.3800	1.0938	1.0938	3.1706	2.4835	2.4835	3.1706
C3	1.5566	2.1494		2.1494	1.5566	2.3800	2.3800	2.4835	3.1706	1.0938	1.0938	3.1706	2.4835
C4	1.5566	2.1494	2.1494		1.5566	2.3800	2.3800	3.1706	2.4835	2.4835	3.1706	1.0938	1.0938
C5	1.8794	1.5566	1.5566	1.5566		2.9705	1.0911	2.2691	2.2691	2.2691	2.2691	2.2691	2.2691
H6	1.0911	2.3800	2.3800	2.3800	2.9705		4.0616	2.8965	2.8965	2.8965	2.8965	2.8965	2.8965
H7	2.9705	2.3800	2.3800	2.3800	1.0911	4.0616		2.8965	2.8965	2.8965	2.8965	2.8965	2.8965
H8	2.2691	1.0938	2.4835	3.1706	2.2691	2.8965	2.8965		1.8076	3.5773	2.3128	3.5773	4.1204
H9	2.2691	1.0938	3.1706	2.4835	2.2691	2.8965	2.8965	1.8076		4.1204	3.5773	2.3128	3.5773
H10	2.2691	3.1706	1.0938	2.4835	2.2691	2.8965	2.8965	3.5773	4.1204		1.8076	3.5773	2.3128
H11	2.2691	2.4835	1.0938	3.1706	2.2691	2.8965	2.8965	2.3128	3.5773	1.8076		4.1204	3.5773
H12	2.2691	2.4835	3.1706	1.0938	2.2691	2.8965	2.8965	3.5773	2.3128	3.5773	4.1204		1.8076
H13	2.2691	3.1706	2.4835	1.0938	2.2691	2.8965	2.8965	4.1204	3.5773	2.3128	3.5773	1.8076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.267	C1	C2	H8	116.682
C1	C2	H9	116.682	C1	C3	C5	74.267
C1	C3	H10	116.682	C1	C3	H11	116.682
C1	C4	C5	74.267	C1	C4	H12	116.682
C1	C4	H13	116.682	C2	C1	C3	87.327
C2	C1	C4	87.327	C2	C1	H6	127.134
C2	C5	C3	87.327	C2	C5	C4	87.327
C2	C5	H7	127.134	C3	C1	C4	87.327
C3	C1	H6	127.134	C3	C5	C4	87.327
C3	C5	H7	127.134	C4	C1	H6	127.134
C4	C5	H7	127.134	C5	C2	H8	116.682
C5	C2	H9	116.682	C5	C3	H10	116.682
C5	C3	H11	116.682	C5	C4	H12	116.682
C5	C4	H13	116.682	H8	C2	H9	111.438
H10	C3	H11	111.438	H12	C4	H13	111.438

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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	-0.024
2	C	-0.202
3	C	-0.202
4	C	-0.202
5	C	-0.024
6	H	0.067
7	H	0.067
8	H	0.086
9	H	0.086
10	H	0.086
11	H	0.086
12	H	0.086
13	H	0.086

<r²>	91.910
(<r²>)^1/2	9.587

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

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

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