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	hartrees
Energy at 0K	-195.283439
Energy at 298.15K	-195.292050
Nuclear repulsion energy	170.089864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3127	3005	0.00
2	A₁	1509	1450	0.00
3	A₁	1091	1048	0.00
4	A₁	1060	1018	0.00
5	A₁	607	583	0.00
6	A₂	3201	3076	0.00
7	A₂	1176	1130	0.00
8	A₂	838	805	0.00
9	B₁	3200	3075	0.00
10	B₁	1187	1141	0.00
11	B₁	1028	987	0.00
12	B₁	292	281	0.00
13	B₂	3126	3004	40.07
14	B₂	1588	1526	1.34
15	B₂	1443	1387	0.29
16	B₂	1023	983	7.94
17	B₂	908	873	16.74
18	E	3213	3087	26.72
18	E	3213	3087	26.72
19	E	3124	3001	26.12
19	E	3124	3001	26.12
20	E	1478	1420	0.25
20	E	1478	1420	0.25
21	E	1187	1140	2.40
21	E	1187	1140	2.40
22	E	1081	1039	1.51
22	E	1081	1039	1.51
23	E	892	857	4.58
23	E	892	857	4.58
24	E	790	759	0.32
24	E	790	759	0.32
25	E	306	294	0.24
25	E	306	294	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.765	1.273
C3	0.000	-0.765	1.273
C4	-0.765	0.000	-1.273
C5	0.765	0.000	-1.273
H6	0.913	1.270	1.577
H7	-0.913	1.270	1.577
H8	-0.913	-1.270	1.577
H9	0.913	-1.270	1.577
H10	-1.270	-0.913	-1.577
H11	-1.270	0.913	-1.577
H12	1.270	0.913	-1.577
H13	1.270	-0.913	-1.577

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4846	1.4846	1.4846	1.4846	2.2211	2.2211	2.2211	2.2211	2.2211	2.2211	2.2211	2.2211
C2	1.4846		1.5294	2.7653	2.7653	1.0873	1.0873	2.2511	2.2511	3.5422	3.1230	3.1230	3.5422
C3	1.4846	1.5294		2.7653	2.7653	2.2511	2.2511	1.0873	1.0873	3.1230	3.5422	3.5422	3.1230
C4	1.4846	2.7653	2.7653		1.5294	3.5422	3.1230	3.1230	3.5422	1.0873	1.0873	2.2511	2.2511
C5	1.4846	2.7653	2.7653	1.5294		3.1230	3.5422	3.5422	3.1230	2.2511	2.2511	1.0873	1.0873
H6	2.2211	1.0873	2.2511	3.5422	3.1230		1.8267	3.1289	2.5404	4.4135	3.8521	3.1934	3.8521
H7	2.2211	1.0873	2.2511	3.1230	3.5422	1.8267		2.5404	3.1289	3.8521	3.1934	3.8521	4.4135
H8	2.2211	2.2511	1.0873	3.1230	3.5422	3.1289	2.5404		1.8267	3.1934	3.8521	4.4135	3.8521
H9	2.2211	2.2511	1.0873	3.5422	3.1230	2.5404	3.1289	1.8267		3.8521	4.4135	3.8521	3.1934
H10	2.2211	3.5422	3.1230	1.0873	2.2511	4.4135	3.8521	3.1934	3.8521		1.8267	3.1289	2.5404
H11	2.2211	3.1230	3.5422	1.0873	2.2511	3.8521	3.1934	3.8521	4.4135	1.8267		2.5404	3.1289
H12	2.2211	3.1230	3.5422	2.2511	1.0873	3.1934	3.8521	4.4135	3.8521	3.1289	2.5404		1.8267
H13	2.2211	3.5422	3.1230	2.2511	1.0873	3.8521	4.4135	3.8521	3.1934	2.5404	3.1289	1.8267

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.997	C1	C2	H6	118.633
C1	C2	H7	118.633	C1	C3	C2	58.997
C1	C3	H8	118.633	C1	C3	H9	118.633
C1	C4	C5	58.997	C1	C4	H10	118.633
C1	C4	H11	118.633	C1	C5	C4	58.997
C1	C5	H12	118.633	C1	C5	H13	118.633
C2	C1	C3	62.005	C2	C1	C4	137.281
C2	C1	C5	137.281	C2	C3	H8	117.704
C2	C3	H9	117.704	C3	C1	C4	137.281
C3	C1	C5	137.281	C3	C2	H6	117.704
C3	C2	H7	117.704	C4	C1	C5	62.005
C4	C5	H12	117.704	C4	C5	H13	117.704
C5	C4	H10	117.704	C5	C4	H11	117.704
H6	C2	H7	114.284	H8	C3	H9	114.284
H10	C4	H11	114.284	H12	C5	H13	114.284

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: B3LYP/6-31G**

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	0.062
2	C	-0.232
3	C	-0.232
4	C	-0.232
5	C	-0.232
6	H	0.108
7	H	0.108
8	H	0.108
9	H	0.108
10	H	0.108
11	H	0.108
12	H	0.108
13	H	0.108

<r²>	111.726
(<r²>)^1/2	10.570

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)