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	hartrees
Energy at 0K	-195.257235
Energy at 298.15K
HF Energy	-195.257235
Nuclear repulsion energy	179.978622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3097	2965	0.00
2	A₁'	3042	2912	0.00
3	A₁'	1544	1479	0.00
4	A₁'	1132	1084	0.00
5	A₁'	904	865	0.00
6	A₁"	1002	960	0.00
7	A₂'	3102	2970	0.00
8	A₂'	962	921	0.00
9	A₂"	3091	2959	131.95
10	A₂"	1252	1198	42.61
11	A₂"	862	825	4.56
12	E'	3106	2974	65.96
12	E'	3106	2974	65.97
13	E'	3039	2909	81.91
13	E'	3039	2909	81.91
14	E'	1492	1428	0.88
14	E'	1492	1428	0.88
15	E'	1262	1208	2.73
15	E'	1262	1208	2.73
16	E'	1112	1065	0.27
16	E'	1112	1065	0.27
17	E'	915	876	0.45
17	E'	915	876	0.45
18	E'	536	513	0.22
18	E'	536	513	0.22
19	E"	1211	1160	0.00
19	E"	1211	1160	0.00
20	E"	1143	1094	0.00
20	E"	1143	1094	0.00
21	E"	1028	984	0.00
21	E"	1028	984	0.00
22	E"	797	763	0.00
22	E"	797	763	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.935
C2	0.000	1.235	0.000
C3	1.069	-0.617	0.000
C4	-1.069	-0.617	0.000
C5	0.000	0.000	-0.935
H6	0.000	0.000	2.025
H7	0.000	0.000	-2.025
H8	0.903	1.848	0.000
H9	-0.903	1.848	0.000
H10	1.149	-1.706	0.000
H11	2.052	-0.142	0.000
H12	-2.052	-0.142	0.000
H13	-1.149	-1.706	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5484	1.5484	1.5484	1.8691	1.0903	2.9594	2.2593	2.2593	2.2593	2.2593	2.2593	2.2593
C2	1.5484		2.1383	2.1383	1.5484	2.3715	2.3715	1.0919	1.0919	3.1572	2.4708	2.4708	3.1572
C3	1.5484	2.1383		2.1383	1.5484	2.3715	2.3715	2.4708	3.1572	1.0919	1.0919	3.1572	2.4708
C4	1.5484	2.1383	2.1383		1.5484	2.3715	2.3715	3.1572	2.4708	2.4708	3.1572	1.0919	1.0919
C5	1.8691	1.5484	1.5484	1.5484		2.9594	1.0903	2.2593	2.2593	2.2593	2.2593	2.2593	2.2593
H6	1.0903	2.3715	2.3715	2.3715	2.9594		4.0497	2.8863	2.8863	2.8863	2.8863	2.8863	2.8863
H7	2.9594	2.3715	2.3715	2.3715	1.0903	4.0497		2.8863	2.8863	2.8863	2.8863	2.8863	2.8863
H8	2.2593	1.0919	2.4708	3.1572	2.2593	2.8863	2.8863		1.8065	3.5627	2.2975	3.5627	4.1040
H9	2.2593	1.0919	3.1572	2.4708	2.2593	2.8863	2.8863	1.8065		4.1040	3.5627	2.2975	3.5627
H10	2.2593	3.1572	1.0919	2.4708	2.2593	2.8863	2.8863	3.5627	4.1040		1.8065	3.5627	2.2975
H11	2.2593	2.4708	1.0919	3.1572	2.2593	2.8863	2.8863	2.2975	3.5627	1.8065		4.1040	3.5627
H12	2.2593	2.4708	3.1572	1.0919	2.2593	2.8863	2.8863	3.5627	2.2975	3.5627	4.1040		1.8065
H13	2.2593	3.1572	2.4708	1.0919	2.2593	2.8863	2.8863	4.1040	3.5627	2.2975	3.5627	1.8065

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.252	C1	C2	H8	116.612
C1	C2	H9	116.612	C1	C3	C5	74.252
C1	C3	H10	116.612	C1	C3	H11	116.612
C1	C4	C5	74.252	C1	C4	H12	116.612
C1	C4	H13	116.612	C2	C1	C3	87.338
C2	C1	C4	87.338	C2	C1	H6	127.126
C2	C5	C3	87.338	C2	C5	C4	87.338
C2	C5	H7	127.126	C3	C1	C4	87.338
C3	C1	H6	127.126	C3	C5	C4	87.338
C3	C5	H7	127.126	C4	C1	H6	127.126
C4	C5	H7	127.126	C5	C2	H8	116.612
C5	C2	H9	116.612	C5	C3	H10	116.612
C5	C3	H11	116.612	C5	C4	H12	116.612
C5	C4	H13	116.612	H8	C2	H9	111.636
H10	C3	H11	111.636	H12	C4	H13	111.636

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

using model chemistry: B3PW91/6-311+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	0.261
2	C	-0.493
3	C	-0.493
4	C	-0.493
5	C	0.261
6	H	0.105
7	H	0.105
8	H	0.125
9	H	0.125
10	H	0.125
11	H	0.125
12	H	0.125
13	H	0.125

<r²>	91.435
(<r²>)^1/2	9.562

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

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