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	hartrees
Energy at 0K	-32.991073
Energy at 298.15K	-32.999554
Nuclear repulsion energy	91.278656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3095	3000	0.00
2	A₁	1494	1449	0.00
3	A₁	1058	1025	0.00
4	A₁	1033	1001	0.00
5	A₁	584	566	0.00
6	A₂	3172	3075	0.00
7	A₂	1160	1124	0.00
8	A₂	825	800	0.00
9	B₁	3170	3073	0.00
10	B₁	1171	1135	0.00
11	B₁	1010	979	0.00
12	B₁	287	279	0.00
13	B₂	3093	2998	58.21
14	B₂	1553	1506	1.71
15	B₂	1419	1376	0.11
16	B₂	999	968	11.51
17	B₂	874	848	23.32
18	E	3185	3087	43.68
18	E	3185	3087	43.68
19	E	3089	2995	43.83
19	E	3089	2995	43.83
20	E	1461	1417	0.19
20	E	1461	1417	0.19
21	E	1167	1131	1.65
21	E	1167	1131	1.65
22	E	1055	1022	1.62
22	E	1055	1022	1.62
23	E	869	843	6.63
23	E	869	843	6.62
24	E	776	752	0.58
24	E	776	752	0.58
25	E	288	280	0.30
25	E	288	280	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.774	1.283
C3	0.000	-0.774	1.283
C4	-0.774	0.000	-1.283
C5	0.774	0.000	-1.283
H6	0.918	1.277	1.588
H7	-0.918	1.277	1.588
H8	-0.918	-1.277	1.588
H9	0.918	-1.277	1.588
H10	-1.277	-0.918	-1.588
H11	-1.277	0.918	-1.588
H12	1.277	0.918	-1.588
H13	1.277	-0.918	-1.588

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4984	1.4984	1.4984	1.4984	2.2347	2.2347	2.2347	2.2347	2.2347	2.2347	2.2347	2.2347
C2	1.4984		1.5471	2.7899	2.7899	1.0902	1.0902	2.2672	2.2672	3.5684	3.1454	3.1454	3.5684
C3	1.4984	1.5471		2.7899	2.7899	2.2672	2.2672	1.0902	1.0902	3.1454	3.5684	3.5684	3.1454
C4	1.4984	2.7899	2.7899		1.5471	3.5684	3.1454	3.1454	3.5684	1.0902	1.0902	2.2672	2.2672
C5	1.4984	2.7899	2.7899	1.5471		3.1454	3.5684	3.5684	3.1454	2.2672	2.2672	1.0902	1.0902
H6	2.2347	1.0902	2.2672	3.5684	3.1454		1.8354	3.1453	2.5542	4.4404	3.8767	3.2157	3.8767
H7	2.2347	1.0902	2.2672	3.1454	3.5684	1.8354		2.5542	3.1453	3.8767	3.2157	3.8767	4.4404
H8	2.2347	2.2672	1.0902	3.1454	3.5684	3.1453	2.5542		1.8354	3.2157	3.8767	4.4404	3.8767
H9	2.2347	2.2672	1.0902	3.5684	3.1454	2.5542	3.1453	1.8354		3.8767	4.4404	3.8767	3.2157
H10	2.2347	3.5684	3.1454	1.0902	2.2672	4.4404	3.8767	3.2157	3.8767		1.8354	3.1453	2.5542
H11	2.2347	3.1454	3.5684	1.0902	2.2672	3.8767	3.2157	3.8767	4.4404	1.8354		2.5542	3.1453
H12	2.2347	3.1454	3.5684	2.2672	1.0902	3.2157	3.8767	4.4404	3.8767	3.1453	2.5542		1.8354
H13	2.2347	3.5684	3.1454	2.2672	1.0902	3.8767	4.4404	3.8767	3.2157	2.5542	3.1453	1.8354

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.918	C1	C2	H6	118.530
C1	C2	H7	118.530	C1	C3	C2	58.918
C1	C3	H8	118.530	C1	C3	H9	118.530
C1	C4	C5	58.918	C1	C4	H10	118.530
C1	C4	H11	118.530	C1	C5	C4	58.918
C1	C5	H12	118.530	C1	C5	H13	118.530
C2	C1	C3	62.163	C2	C1	C4	137.179
C2	C1	C5	137.179	C2	C3	H8	117.511
C2	C3	H9	117.511	C3	C1	C4	137.179
C3	C1	C5	137.179	C3	C2	H6	117.511
C3	C2	H7	117.511	C4	C1	C5	62.163
C4	C5	H12	117.511	C4	C5	H13	117.511
C5	C4	H10	117.511	C5	C4	H11	117.511
H6	C2	H7	114.665	H8	C3	H9	114.665
H10	C4	H11	114.665	H12	C5	H13	114.665

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: B3LYP/CEP-121G*

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	0.290
2	C	-0.397
3	C	-0.397
4	C	-0.397
5	C	-0.397
6	H	0.162
7	H	0.162
8	H	0.162
9	H	0.162
10	H	0.162
11	H	0.162
12	H	0.162
13	H	0.162

<r²>	95.547
(<r²>)^1/2	9.775

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)