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	hartrees
Energy at 0K	-195.100493
Energy at 298.15K	-195.109012
Nuclear repulsion energy	168.010814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3063	3039	0.00
2	A₁	1491	1480	0.00
3	A₁	1067	1059	0.00
4	A₁	1023	1015	0.00
5	A₁	573	569	0.00
6	A₂	3133	3109	0.00
7	A₂	1156	1147	0.00
8	A₂	845	839	0.00
9	B₁	3132	3108	0.00
10	B₁	1168	1159	0.00
11	B₁	1016	1008	0.00
12	B₁	287	285	0.00
13	B₂	3062	3039	46.26
14	B₂	1522	1510	0.71
15	B₂	1434	1423	0.00
16	B₂	1020	1013	18.03
17	B₂	845	839	14.48
18	E	3148	3124	38.30
18	E	3148	3124	38.30
19	E	3057	3034	28.24
19	E	3057	3034	28.24
20	E	1474	1463	0.55
20	E	1474	1463	0.55
21	E	1165	1156	3.65
21	E	1165	1156	3.65
22	E	1081	1073	2.66
22	E	1081	1073	2.66
23	E	857	850	4.13
23	E	857	850	4.13
24	E	784	778	0.77
24	E	784	778	0.77
25	E	304	302	0.39
25	E	304	302	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.777	1.288
C3	0.000	-0.777	1.288
C4	-0.777	0.000	-1.288
C5	0.777	0.000	-1.288
H6	0.917	1.288	1.596
H7	-0.917	1.288	1.596
H8	-0.917	-1.288	1.596
H9	0.917	-1.288	1.596
H10	-1.288	-0.917	-1.596
H11	-1.288	0.917	-1.596
H12	1.288	0.917	-1.596
H13	1.288	-0.917	-1.596

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5043	1.5043	1.5043	1.5043	2.2467	2.2467	2.2467	2.2467	2.2467	2.2467	2.2467	2.2467
C2	1.5043		1.5547	2.8005	2.8005	1.0942	1.0942	2.2809	2.2809	3.5843	3.1614	3.1614	3.5843
C3	1.5043	1.5547		2.8005	2.8005	2.2809	2.2809	1.0942	1.0942	3.1614	3.5843	3.5843	3.1614
C4	1.5043	2.8005	2.8005		1.5547	3.5843	3.1614	3.1614	3.5843	1.0942	1.0942	2.2809	2.2809
C5	1.5043	2.8005	2.8005	1.5547		3.1614	3.5843	3.5843	3.1614	2.2809	2.2809	1.0942	1.0942
H6	2.2467	1.0942	2.2809	3.5843	3.1614		1.8348	3.1627	2.5761	4.4627	3.8973	3.2346	3.8973
H7	2.2467	1.0942	2.2809	3.1614	3.5843	1.8348		2.5761	3.1627	3.8973	3.2346	3.8973	4.4627
H8	2.2467	2.2809	1.0942	3.1614	3.5843	3.1627	2.5761		1.8348	3.2346	3.8973	4.4627	3.8973
H9	2.2467	2.2809	1.0942	3.5843	3.1614	2.5761	3.1627	1.8348		3.8973	4.4627	3.8973	3.2346
H10	2.2467	3.5843	3.1614	1.0942	2.2809	4.4627	3.8973	3.2346	3.8973		1.8348	3.1627	2.5761
H11	2.2467	3.1614	3.5843	1.0942	2.2809	3.8973	3.2346	3.8973	4.4627	1.8348		2.5761	3.1627
H12	2.2467	3.1614	3.5843	2.2809	1.0942	3.2346	3.8973	4.4627	3.8973	3.1627	2.5761		1.8348
H13	2.2467	3.5843	3.1614	2.2809	1.0942	3.8973	4.4627	3.8973	3.2346	2.5761	3.1627	1.8348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.885	C1	C2	H6	118.831
C1	C2	H7	118.831	C1	C3	C2	58.885
C1	C3	H8	118.831	C1	C3	H9	118.831
C1	C4	C5	58.885	C1	C4	H10	118.831
C1	C4	H11	118.831	C1	C5	C4	58.885
C1	C5	H12	118.831	C1	C5	H13	118.831
C2	C1	C3	62.231	C2	C1	C4	137.135
C2	C1	C5	137.135	C2	C3	H8	117.822
C2	C3	H9	117.822	C3	C1	C4	137.135
C3	C1	C5	137.135	C3	C2	H6	117.822
C3	C2	H7	117.822	C4	C1	C5	62.231
C4	C5	H12	117.822	C4	C5	H13	117.822
C5	C4	H10	117.822	C5	C4	H11	117.822
H6	C2	H7	113.941	H8	C3	H9	113.941
H10	C4	H11	113.941	H12	C5	H13	113.941

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	0.002
2	C	-0.245
3	C	-0.245
4	C	-0.245
5	C	-0.245
6	H	0.122
7	H	0.122
8	H	0.122
9	H	0.122
10	H	0.122
11	H	0.122
12	H	0.122
13	H	0.122

<r²>	114.253
(<r²>)^1/2	10.689

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)