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	hartrees
Energy at 0K	-195.149508
Energy at 298.15K	-195.157941
HF Energy	-195.149508
Nuclear repulsion energy	168.710490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3045	3021	0.00
2	A₁	1482	1470	0.00
3	A₁	1051	1043	0.00
4	A₁	1028	1019	0.00
5	A₁	582	578	0.00
6	A₂	3110	3085	0.00
7	A₂	1148	1139	0.00
8	A₂	821	815	0.00
9	B₁	3109	3084	0.00
10	B₁	1160	1150	0.00
11	B₁	1007	998	0.00
12	B₁	282	280	0.00
13	B₂	3044	3019	49.87
14	B₂	1528	1515	2.10
15	B₂	1413	1402	0.70
16	B₂	991	983	7.50
17	B₂	866	859	13.09
18	E	3124	3098	35.03
18	E	3124	3098	35.03
19	E	3042	3018	31.48
19	E	3042	3018	31.48
20	E	1455	1444	0.03
20	E	1455	1444	0.03
21	E	1151	1142	1.95
21	E	1151	1142	1.95
22	E	1043	1035	1.78
22	E	1043	1035	1.78
23	E	860	853	3.71
23	E	860	853	3.71
24	E	772	765	0.34
24	E	772	765	0.34
25	E	293	291	0.23
25	E	293	291	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.769	1.281
C3	0.000	-0.769	1.281
C4	-0.769	0.000	-1.281
C5	0.769	0.000	-1.281
H6	0.919	1.279	1.589
H7	-0.919	1.279	1.589
H8	-0.919	-1.279	1.589
H9	0.919	-1.279	1.589
H10	-1.279	-0.919	-1.589
H11	-1.279	0.919	-1.589
H12	1.279	0.919	-1.589
H13	1.279	-0.919	-1.589

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4938	1.4938	1.4938	1.4938	2.2372	2.2372	2.2372	2.2372	2.2372	2.2372	2.2372	2.2372
C2	1.4938		1.5377	2.7827	2.7827	1.0954	1.0954	2.2658	2.2658	3.5664	3.1454	3.1454	3.5664
C3	1.4938	1.5377		2.7827	2.7827	2.2658	2.2658	1.0954	1.0954	3.1454	3.5664	3.5664	3.1454
C4	1.4938	2.7827	2.7827		1.5377	3.5664	3.1454	3.1454	3.5664	1.0954	1.0954	2.2658	2.2658
C5	1.4938	2.7827	2.7827	1.5377		3.1454	3.5664	3.5664	3.1454	2.2658	2.2658	1.0954	1.0954
H6	2.2372	1.0954	2.2658	3.5664	3.1454		1.8379	3.1501	2.5584	4.4453	3.8806	3.2182	3.8806
H7	2.2372	1.0954	2.2658	3.1454	3.5664	1.8379		2.5584	3.1501	3.8806	3.2182	3.8806	4.4453
H8	2.2372	2.2658	1.0954	3.1454	3.5664	3.1501	2.5584		1.8379	3.2182	3.8806	4.4453	3.8806
H9	2.2372	2.2658	1.0954	3.5664	3.1454	2.5584	3.1501	1.8379		3.8806	4.4453	3.8806	3.2182
H10	2.2372	3.5664	3.1454	1.0954	2.2658	4.4453	3.8806	3.2182	3.8806		1.8379	3.1501	2.5584
H11	2.2372	3.1454	3.5664	1.0954	2.2658	3.8806	3.2182	3.8806	4.4453	1.8379		2.5584	3.1501
H12	2.2372	3.1454	3.5664	2.2658	1.0954	3.2182	3.8806	4.4453	3.8806	3.1501	2.5584		1.8379
H13	2.2372	3.5664	3.1454	2.2658	1.0954	3.8806	4.4453	3.8806	3.2182	2.5584	3.1501	1.8379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.023	C1	C2	H6	118.748
C1	C2	H7	118.748	C1	C3	C2	59.023
C1	C3	H8	118.748	C1	C3	H9	118.748
C1	C4	C5	59.023	C1	C4	H10	118.748
C1	C4	H11	118.748	C1	C5	C4	59.023
C1	C5	H12	118.748	C1	C5	H13	118.748
C2	C1	C3	61.954	C2	C1	C4	137.315
C2	C1	C5	137.315	C2	C3	H8	117.770
C2	C3	H9	117.770	C3	C1	C4	137.315
C3	C1	C5	137.315	C3	C2	H6	117.770
C3	C2	H7	117.770	C4	C1	C5	61.954
C4	C5	H12	117.770	C4	C5	H13	117.770
C5	C4	H10	117.770	C5	C4	H11	117.770
H6	C2	H7	114.056	H8	C3	H9	114.056
H10	C4	H11	114.056	H12	C5	H13	114.056

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	0.142
2	C	-0.298
3	C	-0.298
4	C	-0.298
5	C	-0.298
6	H	0.131
7	H	0.131
8	H	0.131
9	H	0.131
10	H	0.131
11	H	0.131
12	H	0.131
13	H	0.131

<r²>	113.383
(<r²>)^1/2	10.648

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)