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	hartrees
Energy at 0K	-193.966218
Energy at 298.15K
HF Energy	-193.966218
Nuclear repulsion energy	180.643659

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'	3242	2946	0.00	392.26	0.12	0.22
2	A₁'	3181	2890	0.00	335.58	0.27	0.42
3	A₁'	1680	1526	0.00	4.63	0.58	0.74
4	A₁'	1196	1086	0.00	44.96	0.00	0.00
5	A₁'	978	889	0.00	11.53	0.00	0.00
6	A₁"	1082	983	0.00	0.00	0.03	0.07
7	A₂'	3223	2928	0.00	0.00	0.45	0.62
8	A₂'	1035	940	0.00	0.00	0.00	0.00
9	A₂"	3233	2937	152.48	0.00	0.75	0.86
10	A₂"	1388	1261	33.47	0.00	0.75	0.86
11	A₂"	913	830	5.23	0.00	0.00	0.00
12	E'	3232	2937	92.73	121.73	0.75	0.86
12	E'	3232	2937	92.73	121.73	0.75	0.86
13	E'	3173	2883	95.92	1.62	0.75	0.86
13	E'	3173	2883	95.92	1.62	0.75	0.86
14	E'	1628	1479	0.16	2.94	0.75	0.86
14	E'	1628	1479	0.16	2.94	0.75	0.86
15	E'	1386	1260	0.75	8.36	0.75	0.86
15	E'	1386	1260	0.75	8.36	0.75	0.86
16	E'	1207	1097	0.59	0.84	0.75	0.86
16	E'	1207	1097	0.59	0.84	0.75	0.86
17	E'	970	882	0.65	5.47	0.75	0.86
17	E'	970	882	0.65	5.47	0.75	0.86
18	E'	583	529	0.30	0.25	0.75	0.86
18	E'	583	529	0.30	0.25	0.75	0.86
19	E"	1330	1208	0.00	0.00	0.75	0.86
19	E"	1330	1208	0.00	0.00	0.75	0.86
20	E"	1265	1150	0.00	2.36	0.75	0.86
20	E"	1265	1150	0.00	2.36	0.75	0.86
21	E"	1120	1018	0.00	8.97	0.75	0.86
21	E"	1120	1018	0.00	8.97	0.75	0.86
22	E"	848	770	0.00	7.56	0.75	0.86
22	E"	848	770	0.00	7.56	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	2.014
H7	0.000	0.000	-2.014
H8	0.893	1.843	0.000
H9	-0.893	1.843	0.000
H10	1.150	-1.695	0.000
H11	2.043	-0.148	0.000
H12	-2.043	-0.148	0.000
H13	-1.150	-1.695	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5445	1.5445	1.5445	1.8660	1.0805	2.9466	2.2507	2.2507	2.2507	2.2507	2.2507	2.2507
C2	1.5445		2.1318	2.1318	1.5445	2.3599	2.3599	1.0829	1.0829	3.1437	2.4648	2.4648	3.1437
C3	1.5445	2.1318		2.1318	1.5445	2.3599	2.3599	2.4648	3.1436	1.0829	1.0829	3.1436	2.4648
C4	1.5445	2.1318	2.1318		1.5445	2.3599	2.3599	3.1436	2.4648	2.4648	3.1436	1.0829	1.0829
C5	1.8660	1.5445	1.5445	1.5445		2.9466	1.0805	2.2507	2.2507	2.2507	2.2507	2.2507	2.2507
H6	1.0805	2.3599	2.3599	2.3599	2.9466		4.0271	2.8722	2.8722	2.8722	2.8722	2.8722	2.8722
H7	2.9466	2.3599	2.3599	2.3599	1.0805	4.0271		2.8722	2.8722	2.8722	2.8722	2.8722	2.8722
H8	2.2507	1.0829	2.4648	3.1436	2.2507	2.8722	2.8722		1.7860	3.5476	2.2997	3.5476	4.0857
H9	2.2507	1.0829	3.1436	2.4648	2.2507	2.8722	2.8722	1.7860		4.0857	3.5476	2.2997	3.5476
H10	2.2507	3.1437	1.0829	2.4648	2.2507	2.8722	2.8722	3.5476	4.0857		1.7860	3.5476	2.2997
H11	2.2507	2.4648	1.0829	3.1436	2.2507	2.8722	2.8722	2.2997	3.5476	1.7860		4.0857	3.5476
H12	2.2507	2.4648	3.1436	1.0829	2.2507	2.8722	2.8722	3.5476	2.2997	3.5476	4.0857		1.7860
H13	2.2507	3.1437	2.4648	1.0829	2.2507	2.8722	2.8722	4.0857	3.5476	2.2997	3.5476	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	74.328	C1	C2	H8	116.792
C1	C2	H9	116.792	C1	C3	C5	74.328
C1	C3	H10	116.792	C1	C3	H11	116.792
C1	C4	C5	74.328	C1	C4	H12	116.792
C1	C4	H13	116.792	C2	C1	C3	87.283
C2	C1	C4	87.283	C2	C1	H6	127.164
C2	C5	C3	87.283	C2	C5	C4	87.283
C2	C5	H7	127.164	C3	C1	C4	87.283
C3	C1	H6	127.164	C3	C5	C4	87.283
C3	C5	H7	127.164	C4	C1	H6	127.164
C4	C5	H7	127.164	C5	C2	H8	116.792
C5	C2	H9	116.792	C5	C3	H10	116.792
C5	C3	H11	116.792	C5	C4	H12	116.792
C5	C4	H13	116.792	H8	C2	H9	111.109
H10	C3	H11	111.109	H12	C4	H13	111.109

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

using model chemistry: HF/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	0.149
2	C	-0.420
3	C	-0.420
4	C	-0.420
5	C	0.149
6	H	0.120
7	H	0.120
8	H	0.121
9	H	0.121
10	H	0.121
11	H	0.121
12	H	0.121
13	H	0.121

<r²>	91.052
(<r²>)^1/2	9.542

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

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

States and conformations

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