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	hartrees
Energy at 0K	-195.140004
Energy at 298.15K	-195.148514
HF Energy	-195.140004
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3073	3013	0.00
2	A₁	1492	1462	0.00
3	A₁	1074	1053	0.00
4	A₁	1039	1019	0.00
5	A₁	609	597	0.00
6	A₂	3143	3082	0.00
7	A₂	1160	1137	0.00
8	A₂	828	811	0.00
9	B₁	3142	3081	0.00
10	B₁	1171	1148	0.00
11	B₁	1017	997	0.00
12	B₁	284	278	0.00
13	B₂	3071	3011	55.87
14	B₂	1562	1532	1.91
15	B₂	1432	1404	0.73
16	B₂	994	975	8.73
17	B₂	907	890	15.78
18	E	3157	3095	37.33
18	E	3157	3095	37.33
19	E	3069	3009	35.64
19	E	3069	3009	35.64
20	E	1462	1434	0.09
20	E	1462	1434	0.09
21	E	1172	1149	1.91
21	E	1172	1149	1.91
22	E	1050	1029	2.19
22	E	1050	1029	2.19
23	E	890	873	3.81
23	E	890	873	3.81
24	E	781	766	0.28
24	E	781	766	0.28
25	E	295	289	0.27
25	E	295	289	0.27

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	0.918	1.273	1.577
H7	-0.918	1.273	1.577
H8	-0.918	-1.273	1.577
H9	0.918	-1.273	1.577
H10	-1.273	-0.918	-1.577
H11	-1.273	0.918	-1.577
H12	1.273	0.918	-1.577
H13	1.273	-0.918	-1.577

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4850	1.4850	1.4850	1.4850	2.2251	2.2251	2.2251	2.2251	2.2251	2.2251	2.2251	2.2251
C2	1.4850		1.5297	2.7661	2.7661	1.0924	1.0924	2.2557	2.2557	3.5463	3.1253	3.1253	3.5463
C3	1.4850	1.5297		2.7661	2.7661	2.2557	2.2557	1.0924	1.0924	3.1253	3.5463	3.5463	3.1253
C4	1.4850	2.7661	2.7661		1.5297	3.5463	3.1253	3.1253	3.5463	1.0924	1.0924	2.2557	2.2557
C5	1.4850	2.7661	2.7661	1.5297		3.1253	3.5463	3.5463	3.1253	2.2557	2.2557	1.0924	1.0924
H6	2.2251	1.0924	2.2557	3.5463	3.1253		1.8358	3.1389	2.5461	4.4217	3.8571	3.1943	3.8571
H7	2.2251	1.0924	2.2557	3.1253	3.5463	1.8358		2.5461	3.1389	3.8571	3.1943	3.8571	4.4217
H8	2.2251	2.2557	1.0924	3.1253	3.5463	3.1389	2.5461		1.8358	3.1943	3.8571	4.4217	3.8571
H9	2.2251	2.2557	1.0924	3.5463	3.1253	2.5461	3.1389	1.8358		3.8571	4.4217	3.8571	3.1943
H10	2.2251	3.5463	3.1253	1.0924	2.2557	4.4217	3.8571	3.1943	3.8571		1.8358	3.1389	2.5461
H11	2.2251	3.1253	3.5463	1.0924	2.2557	3.8571	3.1943	3.8571	4.4217	1.8358		2.5461	3.1389
H12	2.2251	3.1253	3.5463	2.2557	1.0924	3.1943	3.8571	4.4217	3.8571	3.1389	2.5461		1.8358
H13	2.2251	3.5463	3.1253	2.2557	1.0924	3.8571	4.4217	3.8571	3.1943	2.5461	3.1389	1.8358

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.007	C1	C2	H6	118.576
C1	C2	H7	118.576	C1	C3	C2	59.007
C1	C3	H8	118.576	C1	C3	H9	118.576
C1	C4	C5	59.007	C1	C4	H10	118.576
C1	C4	H11	118.576	C1	C5	C4	59.007
C1	C5	H12	118.576	C1	C5	H13	118.576
C2	C1	C3	61.987	C2	C1	C4	137.293
C2	C1	C5	137.293	C2	C3	H8	117.723
C2	C3	H9	117.723	C3	C1	C4	137.293
C3	C1	C5	137.293	C3	C2	H6	117.723
C3	C2	H7	117.723	C4	C1	C5	61.987
C4	C5	H12	117.723	C4	C5	H13	117.723
C5	C4	H10	117.723	C5	C4	H11	117.723
H6	C2	H7	114.331	H8	C3	H9	114.331
H10	C4	H11	114.331	H12	C5	H13	114.331

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: B97D3/6-31G*

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	0.104
2	C	-0.333
3	C	-0.333
4	C	-0.333
5	C	-0.333
6	H	0.154
7	H	0.154
8	H	0.154
9	H	0.154
10	H	0.154
11	H	0.154
12	H	0.154
13	H	0.154

<r²>	111.826
(<r²>)^1/2	10.575

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)