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	hartrees
Energy at 0K	-193.832279
Energy at 298.15K
HF Energy	-193.832279
Nuclear repulsion energy	178.639008

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	3011	0.00	284.65	0.15	0.25
2	A₁'	3248	2923	0.00	319.23	0.24	0.38
3	A₁'	1694	1525	0.00	7.70	0.50	0.67
4	A₁'	1210	1089	0.00	54.61	0.00	0.01
5	A₁'	997	898	0.00	25.14	0.02	0.05
6	A₁"	1098	988	0.00	0.00	0.70	0.82
7	A₂'	3307	2976	0.00	0.00	0.00	0.00
8	A₂'	1049	944	0.00	0.00	0.00	0.00
9	A₂"	3335	3001	130.82	0.00	0.74	0.85
10	A₂"	1402	1262	36.18	0.00	0.00	0.00
11	A₂"	901	811	15.19	0.00	0.00	0.00
12	E'	3318	2986	99.90	101.15	0.75	0.86
12	E'	3318	2986	99.90	101.15	0.75	0.86
13	E'	3239	2914	117.73	0.29	0.75	0.86
13	E'	3239	2914	117.73	0.29	0.75	0.86
14	E'	1652	1487	2.04	6.94	0.75	0.86
14	E'	1652	1487	2.04	6.94	0.75	0.86
15	E'	1382	1244	0.06	9.56	0.75	0.86
15	E'	1382	1244	0.06	9.56	0.75	0.86
16	E'	1213	1092	0.08	5.57	0.75	0.86
16	E'	1213	1092	0.08	5.57	0.75	0.86
17	E'	962	866	4.37	8.38	0.75	0.86
17	E'	962	866	4.37	8.38	0.75	0.86
18	E'	595	535	0.56	0.66	0.75	0.86
18	E'	595	535	0.56	0.66	0.75	0.86
19	E"	1360	1224	0.00	1.28	0.75	0.86
19	E"	1360	1224	0.00	1.28	0.75	0.86
20	E"	1284	1156	0.00	6.59	0.75	0.86
20	E"	1284	1156	0.00	6.59	0.75	0.86
21	E"	1144	1029	0.00	20.11	0.75	0.86
21	E"	1144	1029	0.00	20.11	0.75	0.86
22	E"	848	763	0.00	13.45	0.75	0.86
22	E"	848	763	0.00	13.45	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	1.165	-1.701	0.000
H11	2.055	-0.158	0.000
H12	-2.055	-0.158	0.000
H13	-1.165	-1.701	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5683	1.5683	1.5683	1.9044	1.0757	2.9801	2.2708	2.2708	2.2708	2.2708	2.2708	2.2708
C2	1.5683		2.1584	2.1584	1.5683	2.3801	2.3801	1.0813	1.0813	3.1689	2.4893	2.4893	3.1689
C3	1.5683	2.1584		2.1584	1.5683	2.3801	2.3801	2.4893	3.1689	1.0813	1.0813	3.1689	2.4893
C4	1.5683	2.1584	2.1584		1.5683	2.3801	2.3801	3.1689	2.4893	2.4893	3.1689	1.0813	1.0813
C5	1.9044	1.5683	1.5683	1.5683		2.9801	1.0757	2.2708	2.2708	2.2708	2.2708	2.2708	2.2708
H6	1.0757	2.3801	2.3801	2.3801	2.9801		4.0557	2.8917	2.8917	2.8917	2.8917	2.8917	2.8917
H7	2.9801	2.3801	2.3801	2.3801	1.0757	4.0557		2.8917	2.8917	2.8917	2.8917	2.8917	2.8917
H8	2.2708	1.0813	2.4893	3.1689	2.2708	2.8917	2.8917		1.7816	3.5707	2.3293	3.5707	4.1109
H9	2.2708	1.0813	3.1689	2.4893	2.2708	2.8917	2.8917	1.7816		4.1109	3.5707	2.3293	3.5707
H10	2.2708	3.1689	1.0813	2.4893	2.2708	2.8917	2.8917	3.5707	4.1109		1.7816	3.5707	2.3293
H11	2.2708	2.4893	1.0813	3.1689	2.2708	2.8917	2.8917	2.3293	3.5707	1.7816		4.1109	3.5707
H12	2.2708	2.4893	3.1689	1.0813	2.2708	2.8917	2.8917	3.5707	2.3293	3.5707	4.1109		1.7816
H13	2.2708	3.1689	2.4893	1.0813	2.2708	2.8917	2.8917	4.1109	3.5707	2.3293	3.5707	1.7816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.768	C1	C2	H8	116.772
C1	C2	H9	116.772	C1	C3	C5	74.768
C1	C3	H10	116.772	C1	C3	H11	116.772
C1	C4	C5	74.768	C1	C4	H12	116.772
C1	C4	H13	116.772	C2	C1	C3	86.964
C2	C1	C4	86.964	C2	C1	H6	127.384
C2	C5	C3	86.964	C2	C5	C4	86.964
C2	C5	H7	127.384	C3	C1	C4	86.964
C3	C1	H6	127.384	C3	C5	C4	86.964
C3	C5	H7	127.384	C4	C1	H6	127.384
C4	C5	H7	127.384	C5	C2	H8	116.772
C5	C2	H9	116.772	C5	C3	H10	116.772
C5	C3	H11	116.772	C5	C4	H12	116.772
C5	C4	H13	116.772	H8	C2	H9	110.932
H10	C3	H11	110.932	H12	C4	H13	110.932

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

using model chemistry: HF/LANL2DZ

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	-0.200
2	C	-0.370
3	C	-0.370
4	C	-0.370
5	C	-0.200
6	H	0.207
7	H	0.207
8	H	0.182
9	H	0.182
10	H	0.182
11	H	0.182
12	H	0.182
13	H	0.182

<r²>	92.847
(<r²>)^1/2	9.636

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

using model chemistry: HF/LANL2DZ

States and conformations

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