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	hartrees
Energy at 0K	-195.068027
Energy at 298.15K	-195.076680
HF Energy	-195.068027
Nuclear repulsion energy	170.669346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3150	3008	0.00
2	A₁	1499	1432	0.00
3	A₁	1104	1054	0.00
4	A₁	1063	1015	0.00
5	A₁	623	595	0.00
6	A₂	3230	3084	0.00
7	A₂	1172	1119	0.00
8	A₂	836	798	0.00
9	B₁	3229	3083	0.00
10	B₁	1183	1130	0.00
11	B₁	1025	979	0.00
12	B₁	295	282	0.00
13	B₂	3150	3008	37.59
14	B₂	1617	1544	0.77
15	B₂	1441	1376	0.01
16	B₂	1016	970	17.30
17	B₂	935	892	25.76
18	E	3242	3095	19.86
18	E	3242	3095	19.86
19	E	3146	3004	25.72
19	E	3146	3004	25.72
20	E	1463	1397	1.57
20	E	1463	1397	1.57
21	E	1191	1137	2.10
21	E	1191	1137	2.10
22	E	1079	1030	2.41
22	E	1079	1030	2.41
23	E	908	867	5.86
23	E	908	867	5.86
24	E	793	757	0.82
24	E	793	757	0.82
25	E	309	295	0.28
25	E	309	295	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.762	1.267
C3	0.000	-0.762	1.267
C4	-0.762	0.000	-1.267
C5	0.762	0.000	-1.267
H6	0.915	1.265	1.569
H7	-0.915	1.265	1.569
H8	-0.915	-1.265	1.569
H9	0.915	-1.265	1.569
H10	-1.265	-0.915	-1.569
H11	-1.265	0.915	-1.569
H12	1.265	0.915	-1.569
H13	1.265	-0.915	-1.569

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4783	1.4783	1.4783	1.4783	2.2138	2.2138	2.2138	2.2138	2.2138	2.2138	2.2138	2.2138
C2	1.4783		1.5235	2.7535	2.7535	1.0872	1.0872	2.2443	2.2443	3.5295	3.1096	3.1096	3.5295
C3	1.4783	1.5235		2.7535	2.7535	2.2443	2.2443	1.0872	1.0872	3.1096	3.5295	3.5295	3.1096
C4	1.4783	2.7535	2.7535		1.5235	3.5295	3.1096	3.1096	3.5295	1.0872	1.0872	2.2443	2.2443
C5	1.4783	2.7535	2.7535	1.5235		3.1096	3.5295	3.5295	3.1096	2.2443	2.2443	1.0872	1.0872
H6	2.2138	1.0872	2.2443	3.5295	3.1096		1.8299	3.1227	2.5304	4.3999	3.8378	3.1778	3.8378
H7	2.2138	1.0872	2.2443	3.1096	3.5295	1.8299		2.5304	3.1227	3.8378	3.1778	3.8378	4.3999
H8	2.2138	2.2443	1.0872	3.1096	3.5295	3.1227	2.5304		1.8299	3.1778	3.8378	4.3999	3.8378
H9	2.2138	2.2443	1.0872	3.5295	3.1096	2.5304	3.1227	1.8299		3.8378	4.3999	3.8378	3.1778
H10	2.2138	3.5295	3.1096	1.0872	2.2443	4.3999	3.8378	3.1778	3.8378		1.8299	3.1227	2.5304
H11	2.2138	3.1096	3.5295	1.0872	2.2443	3.8378	3.1778	3.8378	4.3999	1.8299		2.5304	3.1227
H12	2.2138	3.1096	3.5295	2.2443	1.0872	3.1778	3.8378	4.3999	3.8378	3.1227	2.5304		1.8299
H13	2.2138	3.5295	3.1096	2.2443	1.0872	3.8378	4.3999	3.8378	3.1778	2.5304	3.1227	1.8299

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.985	C1	C2	H6	118.491
C1	C2	H7	118.491	C1	C3	C2	58.985
C1	C3	H8	118.491	C1	C3	H9	118.491
C1	C4	C5	58.985	C1	C4	H10	118.491
C1	C4	H11	118.491	C1	C5	C4	58.985
C1	C5	H12	118.491	C1	C5	H13	118.491
C2	C1	C3	62.030	C2	C1	C4	137.265
C2	C1	C5	137.265	C2	C3	H8	117.584
C2	C3	H9	117.584	C3	C1	C4	137.265
C3	C1	C5	137.265	C3	C2	H6	117.584
C3	C2	H7	117.584	C4	C1	C5	62.030
C4	C5	H12	117.584	C4	C5	H13	117.584
C5	C4	H10	117.584	C5	C4	H11	117.584
H6	C2	H7	114.605	H8	C3	H9	114.605
H10	C4	H11	114.605	H12	C5	H13	114.605

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: HSEh1PBE/6-31+G**

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	0.075
2	C	-0.354
3	C	-0.354
4	C	-0.354
5	C	-0.354
6	H	0.167
7	H	0.167
8	H	0.167
9	H	0.167
10	H	0.167
11	H	0.167
12	H	0.167
13	H	0.167

<r²>	111.353
(<r²>)^1/2	10.552

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)