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	hartrees
Energy at 0K	-192.913324
Energy at 298.15K	-192.921830
Nuclear repulsion energy	167.761921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3388	3023	0.00
2	A₁	1626	1451	0.00
3	A₁	1242	1109	0.00
4	A₁	1141	1018	0.00
5	A₁	667	595	0.00
6	A₂	3530	3150	0.00
7	A₂	1266	1130	0.00
8	A₂	902	805	0.00
9	B₁	3530	3150	0.00
10	B₁	1270	1133	0.00
11	B₁	1086	969	0.00
12	B₁	305	272	0.00
13	B₂	3390	3025	0.74
14	B₂	1710	1526	5.33
15	B₂	1554	1387	0.01
16	B₂	1178	1051	0.00
17	B₂	1027	916	6.61
18	E	3536	3155	0.02
18	E	3536	3155	0.02
19	E	3382	3018	1.97
19	E	3382	3018	1.97
20	E	1597	1425	0.14
20	E	1597	1425	0.14
21	E	1290	1151	2.29
21	E	1290	1151	2.29
22	E	1202	1073	1.77
22	E	1202	1073	1.77
23	E	970	866	1.43
23	E	970	866	1.43
24	E	843	752	0.10
24	E	843	752	0.10
25	E	323	288	0.08
25	E	323	288	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.771	1.299
C3	0.000	-0.771	1.299
C4	-0.771	0.000	-1.299
C5	0.771	0.000	-1.299
H6	0.921	1.283	1.602
H7	-0.921	1.283	1.602
H8	-0.921	-1.283	1.602
H9	0.921	-1.283	1.602
H10	-1.283	-0.921	-1.602
H11	-1.283	0.921	-1.602
H12	1.283	0.921	-1.602
H13	1.283	-0.921	-1.602

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5103	1.5103	1.5103	1.5103	2.2499	2.2499	2.2499	2.2499	2.2499	2.2499	2.2499	2.2499
C2	1.5103		1.5422	2.8168	2.8168	1.0968	1.0968	2.2715	2.2715	3.5952	3.1755	3.1755	3.5952
C3	1.5103	1.5422		2.8168	2.8168	2.2715	2.2715	1.0968	1.0968	3.1755	3.5952	3.5952	3.1755
C4	1.5103	2.8168	2.8168		1.5422	3.5952	3.1755	3.1755	3.5952	1.0968	1.0968	2.2715	2.2715
C5	1.5103	2.8168	2.8168	1.5422		3.1755	3.5952	3.5952	3.1755	2.2715	2.2715	1.0968	1.0968
H6	2.2499	1.0968	2.2715	3.5952	3.1755		1.8426	3.1587	2.5656	4.4707	3.9064	3.2455	3.9064
H7	2.2499	1.0968	2.2715	3.1755	3.5952	1.8426		2.5656	3.1587	3.9064	3.2455	3.9064	4.4707
H8	2.2499	2.2715	1.0968	3.1755	3.5952	3.1587	2.5656		1.8426	3.2455	3.9064	4.4707	3.9064
H9	2.2499	2.2715	1.0968	3.5952	3.1755	2.5656	3.1587	1.8426		3.9064	4.4707	3.9064	3.2455
H10	2.2499	3.5952	3.1755	1.0968	2.2715	4.4707	3.9064	3.2455	3.9064		1.8426	3.1587	2.5656
H11	2.2499	3.1755	3.5952	1.0968	2.2715	3.9064	3.2455	3.9064	4.4707	1.8426		2.5656	3.1587
H12	2.2499	3.1755	3.5952	2.2715	1.0968	3.2455	3.9064	4.4707	3.9064	3.1587	2.5656		1.8426
H13	2.2499	3.5952	3.1755	2.2715	1.0968	3.9064	4.4707	3.9064	3.2455	2.5656	3.1587	1.8426

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.297	C1	C2	H6	118.454
C1	C2	H7	118.454	C1	C3	C2	59.297
C1	C3	H8	118.454	C1	C3	H9	118.454
C1	C4	C5	59.297	C1	C4	H10	118.454
C1	C4	H11	118.454	C1	C5	C4	59.297
C1	C5	H12	118.454	C1	C5	H13	118.454
C2	C1	C3	61.407	C2	C1	C4	137.671
C2	C1	C5	137.671	C2	C3	H8	117.808
C2	C3	H9	117.808	C3	C1	C4	137.671
C3	C1	C5	137.671	C3	C2	H6	117.808
C3	C2	H7	117.808	C4	C1	C5	61.407
C4	C5	H12	117.808	C4	C5	H13	117.808
C5	C4	H10	117.808	C5	C4	H11	117.808
H6	C2	H7	114.278	H8	C3	H9	114.278
H10	C4	H11	114.278	H12	C5	H13	114.278

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: B3LYP/STO-3G

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	-0.025
2	C	-0.160
3	C	-0.160
4	C	-0.160
5	C	-0.160
6	H	0.083
7	H	0.083
8	H	0.083
9	H	0.083
10	H	0.083
11	H	0.083
12	H	0.083
13	H	0.083

<r²>	113.588
(<r²>)^1/2	10.658

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)