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	hartrees
Energy at 0K	-195.257179
Energy at 298.15K
HF Energy	-195.257179
Nuclear repulsion energy	179.820139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3107	2996	0.00
2	A₁'	3051	2943	0.00
3	A₁'	1548	1493	0.00
4	A₁'	1131	1091	0.00
5	A₁'	909	876	0.00
6	A₁"	1004	968	0.00
7	A₂'	3112	3001	0.00
8	A₂'	963	929	0.00
9	A₂"	3102	2991	130.83
10	A₂"	1255	1210	47.24
11	A₂"	861	830	6.58
12	E'	3117	3006	67.45
12	E'	3117	3006	67.44
13	E'	3047	2938	82.33
13	E'	3047	2938	82.33
14	E'	1495	1441	0.65
14	E'	1495	1441	0.65
15	E'	1260	1215	2.96
15	E'	1260	1215	2.96
16	E'	1113	1073	0.14
16	E'	1113	1073	0.14
17	E'	912	880	0.78
17	E'	912	880	0.78
18	E'	539	520	0.37
18	E'	539	520	0.37
19	E"	1213	1170	0.00
19	E"	1213	1170	0.00
20	E"	1146	1105	0.00
20	E"	1146	1105	0.00
21	E"	1028	991	0.00
21	E"	1028	991	0.00
22	E"	794	766	0.00
22	E"	794	766	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.936
C2	0.000	1.235	0.000
C3	1.070	-0.618	0.000
C4	-1.070	-0.618	0.000
C5	0.000	0.000	-0.936
H6	0.000	0.000	2.027
H7	0.000	0.000	-2.027
H8	0.904	1.849	0.000
H9	-0.904	1.849	0.000
H10	1.149	-1.708	0.000
H11	2.053	-0.141	0.000
H12	-2.053	-0.141	0.000
H13	-1.149	-1.708	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5499	1.5499	1.5499	1.8718	1.0909	2.9627	2.2609	2.2609	2.2609	2.2609	2.2609	2.2609
C2	1.5499		2.1399	2.1399	1.5499	2.3737	2.3737	1.0927	1.0927	3.1593	2.4720	2.4720	3.1593
C3	1.5499	2.1399		2.1399	1.5499	2.3737	2.3737	2.4720	3.1593	1.0927	1.0927	3.1593	2.4720
C4	1.5499	2.1399	2.1399		1.5499	2.3737	2.3737	3.1593	2.4720	2.4720	3.1593	1.0927	1.0927
C5	1.8718	1.5499	1.5499	1.5499		2.9627	1.0909	2.2609	2.2609	2.2609	2.2609	2.2609	2.2609
H6	1.0909	2.3737	2.3737	2.3737	2.9627		4.0536	2.8885	2.8885	2.8885	2.8886	2.8886	2.8885
H7	2.9627	2.3737	2.3737	2.3737	1.0909	4.0536		2.8885	2.8885	2.8885	2.8886	2.8886	2.8885
H8	2.2609	1.0927	2.4720	3.1593	2.2609	2.8885	2.8885		1.8087	3.5647	2.2978	3.5647	4.1065
H9	2.2609	1.0927	3.1593	2.4720	2.2609	2.8885	2.8885	1.8087		4.1065	3.5647	2.2978	3.5647
H10	2.2609	3.1593	1.0927	2.4720	2.2609	2.8885	2.8885	3.5647	4.1065		1.8087	3.5647	2.2978
H11	2.2609	2.4720	1.0927	3.1593	2.2609	2.8886	2.8886	2.2978	3.5647	1.8087		4.1065	3.5647
H12	2.2609	2.4720	3.1593	1.0927	2.2609	2.8886	2.8886	3.5647	2.2978	3.5647	4.1065		1.8087
H13	2.2609	3.1593	2.4720	1.0927	2.2609	2.8885	2.8885	4.1065	3.5647	2.2978	3.5647	1.8087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.290	C1	C2	H8	116.577
C1	C2	H9	116.577	C1	C3	C5	74.290
C1	C3	H10	116.577	C1	C3	H11	116.577
C1	C4	C5	74.290	C1	C4	H12	116.577
C1	C4	H13	116.577	C2	C1	C3	87.311
C2	C1	C4	87.311	C2	C1	H6	127.145
C2	C5	C3	87.311	C2	C5	C4	87.311
C2	C5	H7	127.145	C3	C1	C4	87.311
C3	C1	H6	127.145	C3	C5	C4	87.311
C3	C5	H7	127.145	C4	C1	H6	127.145
C4	C5	H7	127.145	C5	C2	H8	116.577
C5	C2	H9	116.577	C5	C3	H10	116.577
C5	C3	H11	116.577	C5	C4	H12	116.577
C5	C4	H13	116.577	H8	C2	H9	111.711
H10	C3	H11	111.710	H12	C4	H13	111.710

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

using model chemistry: B3PW91/TZVP

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	0.108
2	C	-0.419
3	C	-0.419
4	C	-0.419
5	C	0.108
6	H	0.141
7	H	0.141
8	H	0.126
9	H	0.126
10	H	0.126
11	H	0.126
12	H	0.126
13	H	0.126

<r²>	91.524
(<r²>)^1/2	9.567

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

using model chemistry: B3PW91/TZVP

States and conformations

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