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	hartrees
Energy at 0K	-194.498902
Energy at 298.15K	-194.507770
HF Energy	-193.917638
Nuclear repulsion energy	171.222879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3253	3005	0.00
2	A₁	1594	1472	0.00
3	A₁	1178	1088	0.00
4	A₁	1124	1039	0.00
5	A₁	646	596	0.00
6	A₂	3326	3072	0.00
7	A₂	1244	1149	0.00
8	A₂	891	823	0.00
9	B₁	3326	3072	0.00
10	B₁	1255	1159	0.00
11	B₁	1087	1004	0.00
12	B₁	310	287	0.00
13	B₂	3252	3004	30.64
14	B₂	1704	1574	2.14
15	B₂	1524	1408	0.01
16	B₂	1106	1021	6.71
17	B₂	980	905	26.53
18	E	3339	3084	23.49
18	E	3339	3084	23.49
19	E	3246	2998	21.49
19	E	3246	2998	21.49
20	E	1555	1436	0.54
20	E	1555	1436	0.54
21	E	1265	1168	2.80
21	E	1265	1168	2.80
22	E	1161	1072	1.57
22	E	1161	1072	1.57
23	E	954	881	6.22
23	E	954	881	6.22
24	E	834	770	0.24
24	E	834	770	0.24
25	E	326	302	0.22
25	E	326	302	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.759	1.264
C3	0.000	-0.759	1.264
C4	-0.759	0.000	-1.264
C5	0.759	0.000	-1.264
H6	0.909	1.262	1.565
H7	-0.909	1.262	1.565
H8	-0.909	-1.262	1.565
H9	0.909	-1.262	1.565
H10	-1.262	-0.909	-1.565
H11	-1.262	0.909	-1.565
H12	1.262	0.909	-1.565
H13	1.262	-0.909	-1.565

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4745	1.4745	1.4745	1.4745	2.2064	2.2064	2.2064	2.2064	2.2064	2.2064	2.2064	2.2064
C2	1.4745		1.5183	2.7467	2.7467	1.0815	1.0815	2.2363	2.2363	3.5185	3.1016	3.1016	3.5185
C3	1.4745	1.5183		2.7467	2.7467	2.2363	2.2363	1.0815	1.0815	3.1016	3.5185	3.5185	3.1016
C4	1.4745	2.7467	2.7467		1.5183	3.5185	3.1016	3.1016	3.5185	1.0815	1.0815	2.2363	2.2363
C5	1.4745	2.7467	2.7467	1.5183		3.1016	3.5185	3.5185	3.1016	2.2363	2.2363	1.0815	1.0815
H6	2.2064	1.0815	2.2363	3.5185	3.1016		1.8180	3.1102	2.5235	4.3846	3.8258	3.1701	3.8258
H7	2.2064	1.0815	2.2363	3.1016	3.5185	1.8180		2.5235	3.1102	3.8258	3.1701	3.8258	4.3846
H8	2.2064	2.2363	1.0815	3.1016	3.5185	3.1102	2.5235		1.8180	3.1701	3.8258	4.3846	3.8258
H9	2.2064	2.2363	1.0815	3.5185	3.1016	2.5235	3.1102	1.8180		3.8258	4.3846	3.8258	3.1701
H10	2.2064	3.5185	3.1016	1.0815	2.2363	4.3846	3.8258	3.1701	3.8258		1.8180	3.1102	2.5235
H11	2.2064	3.1016	3.5185	1.0815	2.2363	3.8258	3.1701	3.8258	4.3846	1.8180		2.5235	3.1102
H12	2.2064	3.1016	3.5185	2.2363	1.0815	3.1701	3.8258	4.3846	3.8258	3.1102	2.5235		1.8180
H13	2.2064	3.5185	3.1016	2.2363	1.0815	3.8258	4.3846	3.8258	3.1701	2.5235	3.1102	1.8180

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.013	C1	C2	H6	118.556
C1	C2	H7	118.556	C1	C3	C2	59.013
C1	C3	H8	118.556	C1	C3	H9	118.556
C1	C4	C5	59.013	C1	C4	H10	118.556
C1	C4	H11	118.556	C1	C5	C4	59.013
C1	C5	H12	118.556	C1	C5	H13	118.556
C2	C1	C3	61.975	C2	C1	C4	137.301
C2	C1	C5	137.301	C2	C3	H8	117.692
C2	C3	H9	117.692	C3	C1	C4	137.301
C3	C1	C5	137.301	C3	C2	H6	117.692
C3	C2	H7	117.692	C4	C1	C5	61.975
C4	C5	H12	117.692	C4	C5	H13	117.692
C5	C4	H10	117.692	C5	C4	H11	117.692
H6	C2	H7	114.389	H8	C3	H9	114.389
H10	C4	H11	114.389	H12	C5	H13	114.389

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: CID/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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All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)