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	hartrees
Energy at 0K	-195.161240
Energy at 298.15K	-195.169675
Nuclear repulsion energy	168.765741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3046	3022	0.00
2	A₁	1468	1457	0.00
3	A₁	1043	1035	0.00
4	A₁	1023	1015	0.00
5	A₁	581	576	0.00
6	A₂	3117	3093	0.00
7	A₂	1141	1132	0.00
8	A₂	814	807	0.00
9	B₁	3116	3092	0.00
10	B₁	1152	1143	0.00
11	B₁	998	991	0.00
12	B₁	282	280	0.00
13	B₂	3044	3021	47.35
14	B₂	1521	1510	1.69
15	B₂	1402	1391	0.83
16	B₂	985	977	7.59
17	B₂	860	854	12.09
18	E	3129	3105	31.77
18	E	3129	3105	31.77
19	E	3043	3019	29.82
19	E	3043	3019	29.82
20	E	1441	1430	0.03
20	E	1441	1430	0.03
21	E	1145	1136	1.99
21	E	1145	1136	1.99
22	E	1038	1030	1.50
22	E	1038	1030	1.50
23	E	857	850	3.74
23	E	857	850	3.74
24	E	766	761	0.31
24	E	766	761	0.31
25	E	295	292	0.24
25	E	295	292	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.771	1.282
C3	0.000	-0.771	1.282
C4	-0.771	0.000	-1.282
C5	0.771	0.000	-1.282
H6	0.919	1.280	1.589
H7	-0.919	1.280	1.589
H8	-0.919	-1.280	1.589
H9	0.919	-1.280	1.589
H10	-1.280	-0.919	-1.589
H11	-1.280	0.919	-1.589
H12	1.280	0.919	-1.589
H13	1.280	-0.919	-1.589

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4965	1.4965	1.4965	1.4965	2.2383	2.2383	2.2383	2.2383	2.2383	2.2383	2.2383	2.2383
C2	1.4965		1.5430	2.7870	2.7870	1.0944	1.0944	2.2691	2.2691	3.5698	3.1477	3.1477	3.5698
C3	1.4965	1.5430		2.7870	2.7870	2.2691	2.2691	1.0944	1.0944	3.1477	3.5698	3.5698	3.1477
C4	1.4965	2.7870	2.7870		1.5430	3.5698	3.1477	3.1477	3.5698	1.0944	1.0944	2.2691	2.2691
C5	1.4965	2.7870	2.7870	1.5430		3.1477	3.5698	3.5698	3.1477	2.2691	2.2691	1.0944	1.0944
H6	2.2383	1.0944	2.2691	3.5698	3.1477		1.8378	3.1520	2.5608	4.4474	3.8824	3.2197	3.8824
H7	2.2383	1.0944	2.2691	3.1477	3.5698	1.8378		2.5608	3.1520	3.8824	3.2197	3.8824	4.4474
H8	2.2383	2.2691	1.0944	3.1477	3.5698	3.1520	2.5608		1.8378	3.2197	3.8824	4.4474	3.8824
H9	2.2383	2.2691	1.0944	3.5698	3.1477	2.5608	3.1520	1.8378		3.8824	4.4474	3.8824	3.2197
H10	2.2383	3.5698	3.1477	1.0944	2.2691	4.4474	3.8824	3.2197	3.8824		1.8378	3.1520	2.5608
H11	2.2383	3.1477	3.5698	1.0944	2.2691	3.8824	3.2197	3.8824	4.4474	1.8378		2.5608	3.1520
H12	2.2383	3.1477	3.5698	2.2691	1.0944	3.2197	3.8824	4.4474	3.8824	3.1520	2.5608		1.8378
H13	2.2383	3.5698	3.1477	2.2691	1.0944	3.8824	4.4474	3.8824	3.2197	2.5608	3.1520	1.8378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.967	C1	C2	H6	118.701
C1	C2	H7	118.701	C1	C3	C2	58.967
C1	C3	H8	118.701	C1	C3	H9	118.701
C1	C4	C5	58.967	C1	C4	H10	118.701
C1	C4	H11	118.701	C1	C5	C4	58.967
C1	C5	H12	118.701	C1	C5	H13	118.701
C2	C1	C3	62.067	C2	C1	C4	137.241
C2	C1	C5	137.241	C2	C3	H8	117.712
C2	C3	H9	117.712	C3	C1	C4	137.241
C3	C1	C5	137.241	C3	C2	H6	117.712
C3	C2	H7	117.712	C4	C1	C5	62.067
C4	C5	H12	117.712	C4	C5	H13	117.712
C5	C4	H10	117.712	C5	C4	H11	117.712
H6	C2	H7	114.202	H8	C3	H9	114.202
H10	C4	H11	114.202	H12	C5	H13	114.202

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: BLYP/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	0.082
2	C	-0.205
3	C	-0.205
4	C	-0.205
5	C	-0.205
6	H	0.092
7	H	0.092
8	H	0.092
9	H	0.092
10	H	0.092
11	H	0.092
12	H	0.092
13	H	0.092

<r²>	113.284
(<r²>)^1/2	10.644

All results from a given calculation for C5H8 (Spiropentane)

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

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)