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	hartrees
Energy at 0K	-195.216573
Energy at 298.15K	-195.225273
Nuclear repulsion energy	169.405184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3146	3026	0.00
2	A₁	1532	1474	0.00
3	A₁	1113	1071	0.00
4	A₁	1066	1026	0.00
5	A₁	600	577	0.00
6	A₂	3218	3096	0.00
7	A₂	1193	1147	0.00
8	A₂	873	840	0.00
9	B₁	3218	3096	0.00
10	B₁	1205	1159	0.00
11	B₁	1048	1008	0.00
12	B₁	299	287	0.00
13	B₂	3145	3026	37.62
14	B₂	1587	1526	0.56
15	B₂	1478	1422	0.17
16	B₂	1062	1022	19.62
17	B₂	896	862	20.60
18	E	3233	3110	31.61
18	E	3233	3110	31.61
19	E	3140	3020	23.76
19	E	3140	3020	23.76
20	E	1511	1454	1.22
20	E	1511	1454	1.22
21	E	1208	1162	4.44
21	E	1208	1162	4.44
22	E	1129	1086	2.61
22	E	1129	1086	2.61
23	E	893	859	5.17
23	E	893	859	5.17
24	E	810	779	0.76
24	E	810	779	0.76
25	E	317	305	0.39
25	E	317	305	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.770	1.278
C3	0.000	-0.770	1.278
C4	-0.770	0.000	-1.278
C5	0.770	0.000	-1.278
H6	0.911	1.278	1.583
H7	-0.911	1.278	1.583
H8	-0.911	-1.278	1.583
H9	0.911	-1.278	1.583
H10	-1.278	-0.911	-1.583
H11	-1.278	0.911	-1.583
H12	1.278	0.911	-1.583
H13	1.278	-0.911	-1.583

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4917	1.4917	1.4917	1.4917	2.2287	2.2287	2.2287	2.2287	2.2287	2.2287	2.2287	2.2287
C2	1.4917		1.5399	2.7776	2.7776	1.0866	1.0866	2.2618	2.2618	3.5551	3.1358	3.1358	3.5551
C3	1.4917	1.5399		2.7776	2.7776	2.2618	2.2618	1.0866	1.0866	3.1358	3.5551	3.5551	3.1358
C4	1.4917	2.7776	2.7776		1.5399	3.5551	3.1358	3.1358	3.5551	1.0866	1.0866	2.2618	2.2618
C5	1.4917	2.7776	2.7776	1.5399		3.1358	3.5551	3.5551	3.1358	2.2618	2.2618	1.0866	1.0866
H6	2.2287	1.0866	2.2618	3.5551	3.1358		1.8221	3.1384	2.5553	4.4271	3.8656	3.2073	3.8656
H7	2.2287	1.0866	2.2618	3.1358	3.5551	1.8221		2.5553	3.1384	3.8656	3.2073	3.8656	4.4271
H8	2.2287	2.2618	1.0866	3.1358	3.5551	3.1384	2.5553		1.8221	3.2073	3.8656	4.4271	3.8656
H9	2.2287	2.2618	1.0866	3.5551	3.1358	2.5553	3.1384	1.8221		3.8656	4.4271	3.8656	3.2073
H10	2.2287	3.5551	3.1358	1.0866	2.2618	4.4271	3.8656	3.2073	3.8656		1.8221	3.1384	2.5553
H11	2.2287	3.1358	3.5551	1.0866	2.2618	3.8656	3.2073	3.8656	4.4271	1.8221		2.5553	3.1384
H12	2.2287	3.1358	3.5551	2.2618	1.0866	3.2073	3.8656	4.4271	3.8656	3.1384	2.5553		1.8221
H13	2.2287	3.5551	3.1358	2.2618	1.0866	3.8656	4.4271	3.8656	3.2073	2.5553	3.1384	1.8221

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.925	C1	C2	H6	118.785
C1	C2	H7	118.785	C1	C3	C2	58.925
C1	C3	H8	118.785	C1	C3	H9	118.785
C1	C4	C5	58.925	C1	C4	H10	118.785
C1	C4	H11	118.785	C1	C5	C4	58.925
C1	C5	H12	118.785	C1	C5	H13	118.785
C2	C1	C3	62.150	C2	C1	C4	137.187
C2	C1	C5	137.187	C2	C3	H8	117.855
C2	C3	H9	117.855	C3	C1	C4	137.187
C3	C1	C5	137.187	C3	C2	H6	117.855
C3	C2	H7	117.855	C4	C1	C5	62.150
C4	C5	H12	117.855	C4	C5	H13	117.855
C5	C4	H10	117.855	C5	C4	H11	117.855
H6	C2	H7	113.946	H8	C3	H9	113.946
H10	C4	H11	113.946	H12	C5	H13	113.946

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	-0.025
2	C	-0.275
3	C	-0.275
4	C	-0.275
5	C	-0.275
6	H	0.141
7	H	0.141
8	H	0.141
9	H	0.141
10	H	0.141
11	H	0.141
12	H	0.141
13	H	0.141

<r²>	112.626
(<r²>)^1/2	10.613

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)