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	hartrees
Energy at 0K	-193.974862
Energy at 298.15K
HF Energy	-193.974862
Nuclear repulsion energy	180.676141

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'	3248	2944	0.00	381.34	0.13	0.22
2	A₁'	3187	2889	0.00	343.66	0.28	0.44
3	A₁'	1680	1523	0.00	5.32	0.63	0.78
4	A₁'	1195	1083	0.00	44.06	0.00	0.00
5	A₁'	979	888	0.00	11.05	0.00	0.00
6	A₁"	1083	982	0.00	0.00	0.02	0.04
7	A₂'	3229	2926	0.00	0.00	0.67	0.80
8	A₂'	1037	940	0.00	0.00	0.00	0.00
9	A₂"	3238	2935	153.17	0.00	0.75	0.86
10	A₂"	1388	1258	34.32	0.00	0.75	0.86
11	A₂"	912	827	5.81	0.00	0.00	0.00
12	E'	3238	2935	92.82	120.70	0.75	0.86
12	E'	3238	2935	92.82	120.70	0.75	0.86
13	E'	3178	2881	96.77	1.32	0.75	0.86
13	E'	3178	2881	96.77	1.32	0.75	0.86
14	E'	1629	1476	0.13	3.33	0.75	0.86
14	E'	1629	1476	0.13	3.33	0.75	0.86
15	E'	1386	1256	0.79	8.35	0.75	0.86
15	E'	1386	1256	0.79	8.35	0.75	0.86
16	E'	1209	1095	0.58	1.06	0.75	0.86
16	E'	1209	1095	0.58	1.06	0.75	0.86
17	E'	969	878	0.75	5.49	0.75	0.86
17	E'	969	878	0.75	5.49	0.75	0.86
18	E'	583	529	0.30	0.36	0.75	0.86
18	E'	583	529	0.30	0.36	0.75	0.86
19	E"	1330	1206	0.00	0.17	0.75	0.86
19	E"	1330	1206	0.00	0.17	0.75	0.86
20	E"	1266	1147	0.00	2.36	0.75	0.86
20	E"	1266	1147	0.00	2.36	0.75	0.86
21	E"	1121	1016	0.00	14.02	0.75	0.86
21	E"	1121	1016	0.00	14.02	0.75	0.86
22	E"	847	767	0.00	7.50	0.75	0.86
22	E"	847	767	0.00	7.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.933
C2	0.000	1.231	0.000
C3	1.066	-0.615	0.000
C4	-1.066	-0.615	0.000
C5	0.000	0.000	-0.933
H6	0.000	0.000	2.013
H7	0.000	0.000	-2.013
H8	0.893	1.843	0.000
H9	-0.893	1.843	0.000
H10	1.149	-1.695	0.000
H11	2.042	-0.148	0.000
H12	-2.042	-0.148	0.000
H13	-1.149	-1.695	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5443	1.5443	1.5443	1.8658	1.0800	2.9458	2.2501	2.2501	2.2501	2.2501	2.2501	2.2501
C2	1.5443		2.1317	2.1317	1.5443	2.3593	2.3593	1.0824	1.0824	3.1430	2.4641	2.4641	3.1430
C3	1.5443	2.1317		2.1317	1.5443	2.3593	2.3593	2.4641	3.1430	1.0824	1.0824	3.1430	2.4641
C4	1.5443	2.1317	2.1317		1.5443	2.3593	2.3593	3.1430	2.4641	2.4641	3.1430	1.0824	1.0824
C5	1.8658	1.5443	1.5443	1.5443		2.9458	1.0800	2.2501	2.2501	2.2501	2.2501	2.2501	2.2501
H6	1.0800	2.3593	2.3593	2.3593	2.9458		4.0259	2.8713	2.8713	2.8713	2.8713	2.8713	2.8713
H7	2.9458	2.3593	2.3593	2.3593	1.0800	4.0259		2.8713	2.8713	2.8713	2.8713	2.8713	2.8713
H8	2.2501	1.0824	2.4641	3.1430	2.2501	2.8713	2.8713		1.7856	3.5465	2.2988	3.5465	4.0845
H9	2.2501	1.0824	3.1430	2.4641	2.2501	2.8713	2.8713	1.7856		4.0845	3.5465	2.2988	3.5465
H10	2.2501	3.1430	1.0824	2.4641	2.2501	2.8713	2.8713	3.5465	4.0845		1.7856	3.5465	2.2988
H11	2.2501	2.4641	1.0824	3.1430	2.2501	2.8713	2.8713	2.2988	3.5465	1.7856		4.0845	3.5465
H12	2.2501	2.4641	3.1430	1.0824	2.2501	2.8713	2.8713	3.5465	2.2988	3.5465	4.0845		1.7856
H13	2.2501	3.1430	2.4641	1.0824	2.2501	2.8713	2.8713	4.0845	3.5465	2.2988	3.5465	1.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.326	C1	C2	H8	116.780
C1	C2	H9	116.780	C1	C3	C5	74.326
C1	C3	H10	116.780	C1	C3	H11	116.780
C1	C4	C5	74.326	C1	C4	H12	116.780
C1	C4	H13	116.780	C2	C1	C3	87.285
C2	C1	C4	87.285	C2	C1	H6	127.163
C2	C5	C3	87.285	C2	C5	C4	87.285
C2	C5	H7	127.163	C3	C1	C4	87.285
C3	C1	H6	127.163	C3	C5	C4	87.285
C3	C5	H7	127.163	C4	C1	H6	127.163
C4	C5	H7	127.163	C5	C2	H8	116.780
C5	C2	H9	116.780	C5	C3	H10	116.780
C5	C3	H11	116.780	C5	C4	H12	116.780
C5	C4	H13	116.780	H8	C2	H9	111.142
H10	C3	H11	111.142	H12	C4	H13	111.142

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

using model chemistry: HF/Def2TZVPP

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	-0.019
2	C	-0.122
3	C	-0.122
4	C	-0.122
5	C	-0.019
6	H	0.091
7	H	0.091
8	H	0.037
9	H	0.037
10	H	0.037
11	H	0.037
12	H	0.037
13	H	0.037

<r²>	91.032
(<r²>)^1/2	9.541

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

using model chemistry: HF/Def2TZVPP

States and conformations

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