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	hartrees
Energy at 0K	-193.833629
Energy at 298.15K
HF Energy	-193.833629
Nuclear repulsion energy	178.643971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁'	3346	3013	0.00	284.88	0.15	0.25
2	A₁'	3247	2924	0.00	319.53	0.24	0.38
3	A₁'	1694	1525	0.00	7.68	0.50	0.66
4	A₁'	1210	1090	0.00	54.56	0.00	0.01
5	A₁'	997	898	0.00	25.11	0.02	0.04
6	A₁"	1099	990	0.00	0.00	0.00	0.00
7	A₂'	3307	2977	0.00	0.00	0.00	0.00
8	A₂'	1050	945	0.00	0.00	0.00	0.00
9	A₂"	3335	3003	128.03	0.00	0.00	0.00
10	A₂"	1402	1262	36.35	0.00	0.00	0.00
11	A₂"	900	811	15.11	0.00	0.00	0.00
12	E'	3318	2988	98.17	101.14	0.75	0.86
12	E'	3318	2988	98.17	101.14	0.75	0.86
13	E'	3238	2916	116.00	0.28	0.75	0.86
13	E'	3238	2916	116.00	0.28	0.75	0.86
14	E'	1652	1487	2.11	6.94	0.75	0.86
14	E'	1652	1487	2.11	6.94	0.75	0.86
15	E'	1381	1244	0.07	9.51	0.75	0.86
15	E'	1381	1244	0.07	9.51	0.75	0.86
16	E'	1213	1092	0.07	5.58	0.75	0.86
16	E'	1213	1092	0.07	5.58	0.75	0.86
17	E'	962	866	4.40	8.37	0.75	0.86
17	E'	962	866	4.40	8.37	0.75	0.86
18	E'	595	536	0.57	0.65	0.75	0.86
18	E'	595	536	0.57	0.65	0.75	0.86
19	E"	1360	1225	0.00	1.31	0.75	0.86
19	E"	1360	1225	0.00	1.31	0.75	0.86
20	E"	1284	1156	0.00	6.68	0.75	0.86
20	E"	1284	1156	0.00	6.68	0.75	0.86
21	E"	1144	1030	0.00	20.03	0.75	0.86
21	E"	1144	1030	0.00	20.03	0.75	0.86
22	E"	847	763	0.00	13.48	0.75	0.86
22	E"	847	763	0.00	13.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.952
C2	0.000	1.246	0.000
C3	1.079	-0.623	0.000
C4	-1.079	-0.623	0.000
C5	0.000	0.000	-0.952
H6	0.000	0.000	2.028
H7	0.000	0.000	-2.028
H8	0.891	1.859	0.000
H9	-0.891	1.859	0.000
H10	1.164	-1.701	0.000
H11	2.055	-0.158	0.000
H12	-2.055	-0.158	0.000
H13	-1.164	-1.701	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5683	1.5683	1.5683	1.9047	1.0756	2.9802	2.2706	2.2706	2.2706	2.2706	2.2706	2.2706
C2	1.5683		2.1582	2.1582	1.5683	2.3801	2.3801	1.0812	1.0812	3.1686	2.4890	2.4890	3.1686
C3	1.5683	2.1582		2.1582	1.5683	2.3801	2.3801	2.4890	3.1686	1.0812	1.0812	3.1686	2.4890
C4	1.5683	2.1582	2.1582		1.5683	2.3801	2.3801	3.1686	2.4890	2.4890	3.1686	1.0812	1.0812
C5	1.9047	1.5683	1.5683	1.5683		2.9802	1.0756	2.2706	2.2706	2.2706	2.2706	2.2706	2.2706
H6	1.0756	2.3801	2.3801	2.3801	2.9802		4.0558	2.8916	2.8916	2.8916	2.8916	2.8916	2.8916
H7	2.9802	2.3801	2.3801	2.3801	1.0756	4.0558		2.8916	2.8916	2.8916	2.8916	2.8916	2.8916
H8	2.2706	1.0812	2.4890	3.1686	2.2706	2.8916	2.8916		1.7817	3.5702	2.3287	3.5702	4.1104
H9	2.2706	1.0812	3.1686	2.4890	2.2706	2.8916	2.8916	1.7817		4.1104	3.5702	2.3287	3.5702
H10	2.2706	3.1686	1.0812	2.4890	2.2706	2.8916	2.8916	3.5702	4.1104		1.7817	3.5702	2.3287
H11	2.2706	2.4890	1.0812	3.1686	2.2706	2.8916	2.8916	2.3287	3.5702	1.7817		4.1104	3.5702
H12	2.2706	2.4890	3.1686	1.0812	2.2706	2.8916	2.8916	3.5702	2.3287	3.5702	4.1104		1.7817
H13	2.2706	3.1686	2.4890	1.0812	2.2706	2.8916	2.8916	4.1104	3.5702	2.3287	3.5702	1.7817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.779	C1	C2	H8	116.761
C1	C2	H9	116.761	C1	C3	C5	74.779
C1	C3	H10	116.761	C1	C3	H11	116.761
C1	C4	C5	74.779	C1	C4	H12	116.761
C1	C4	H13	116.761	C2	C1	C3	86.957
C2	C1	C4	86.957	C2	C1	H6	127.390
C2	C5	C3	86.957	C2	C5	C4	86.957
C2	C5	H7	127.390	C3	C1	C4	86.957
C3	C1	H6	127.390	C3	C5	C4	86.957
C3	C5	H7	127.390	C4	C1	H6	127.390
C4	C5	H7	127.390	C5	C2	H8	116.761
C5	C2	H9	116.761	C5	C3	H10	116.761
C5	C3	H11	116.761	C5	C4	H12	116.761
C5	C4	H13	116.761	H8	C2	H9	110.957
H10	C3	H11	110.957	H12	C4	H13	110.957

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

using model chemistry: HF/SDD

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	-0.205
2	C	-0.372
3	C	-0.372
4	C	-0.372
5	C	-0.205
6	H	0.207
7	H	0.207
8	H	0.186
9	H	0.186
10	H	0.186
11	H	0.186
12	H	0.186
13	H	0.186

<r²>	92.834
(<r²>)^1/2	9.635

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

using model chemistry: HF/SDD

States and conformations

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