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	hartrees
Energy at 0K	-32.933150
Energy at 298.15K	-32.941735
Nuclear repulsion energy	90.668860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3088	3009	0.00
2	A₁	1495	1457	0.00
3	A₁	1077	1050	0.00
4	A₁	1033	1007	0.00
5	A₁	572	558	0.00
6	A₂	3173	3093	0.00
7	A₂	1163	1133	0.00
8	A₂	850	828	0.00
9	B₁	3173	3092	0.00
10	B₁	1174	1144	0.00
11	B₁	1020	994	0.00
12	B₁	292	284	0.00
13	B₂	3087	3008	54.65
14	B₂	1560	1520	0.22
15	B₂	1436	1400	0.15
16	B₂	1028	1002	23.15
17	B₂	860	838	25.89
18	E	3189	3108	49.11
18	E	3189	3108	49.11
19	E	3078	2999	41.17
19	E	3078	2999	41.17
20	E	1471	1434	1.25
20	E	1471	1434	1.25
21	E	1175	1145	3.63
21	E	1175	1145	3.63
22	E	1090	1063	2.38
22	E	1090	1063	2.38
23	E	863	841	7.25
23	E	863	841	7.25
24	E	786	766	1.19
24	E	786	766	1.19
25	E	300	292	0.43
25	E	300	292	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.782	1.294
C3	0.000	-0.782	1.294
C4	-0.782	0.000	-1.294
C5	0.782	0.000	-1.294
H6	0.916	1.286	1.599
H7	-0.916	1.286	1.599
H8	-0.916	-1.286	1.599
H9	0.916	-1.286	1.599
H10	-1.286	-0.916	-1.599
H11	-1.286	0.916	-1.599
H12	1.286	0.916	-1.599
H13	1.286	-0.916	-1.599

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5123	1.5123	1.5123	1.5123	2.2472	2.2472	2.2472	2.2472	2.2472	2.2472	2.2472	2.2472
C2	1.5123		1.5650	2.8150	2.8150	1.0889	1.0889	2.2828	2.2828	3.5929	3.1689	3.1689	3.5929
C3	1.5123	1.5650		2.8150	2.8150	2.2828	2.2828	1.0889	1.0889	3.1689	3.5929	3.5929	3.1689
C4	1.5123	2.8150	2.8150		1.5650	3.5929	3.1689	3.1689	3.5929	1.0889	1.0889	2.2828	2.2828
C5	1.5123	2.8150	2.8150	1.5650		3.1689	3.5929	3.5929	3.1689	2.2828	2.2828	1.0889	1.0889
H6	2.2472	1.0889	2.2828	3.5929	3.1689		1.8320	3.1580	2.5723	4.4638	3.9004	3.2405	3.9004
H7	2.2472	1.0889	2.2828	3.1689	3.5929	1.8320		2.5723	3.1580	3.9004	3.2405	3.9004	4.4638
H8	2.2472	2.2828	1.0889	3.1689	3.5929	3.1580	2.5723		1.8320	3.2405	3.9004	4.4638	3.9004
H9	2.2472	2.2828	1.0889	3.5929	3.1689	2.5723	3.1580	1.8320		3.9004	4.4638	3.9004	3.2405
H10	2.2472	3.5929	3.1689	1.0889	2.2828	4.4638	3.9004	3.2405	3.9004		1.8320	3.1580	2.5723
H11	2.2472	3.1689	3.5929	1.0889	2.2828	3.9004	3.2405	3.9004	4.4638	1.8320		2.5723	3.1580
H12	2.2472	3.1689	3.5929	2.2828	1.0889	3.2405	3.9004	4.4638	3.9004	3.1580	2.5723		1.8320
H13	2.2472	3.5929	3.1689	2.2828	1.0889	3.9004	4.4638	3.9004	3.2405	2.5723	3.1580	1.8320

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.841	C1	C2	H6	118.613
C1	C2	H7	118.613	C1	C3	C2	58.841
C1	C3	H8	118.613	C1	C3	H9	118.613
C1	C4	C5	58.841	C1	C4	H10	118.613
C1	C4	H11	118.613	C1	C5	C4	58.841
C1	C5	H12	118.613	C1	C5	H13	118.613
C2	C1	C3	62.317	C2	C1	C4	137.078
C2	C1	C5	137.078	C2	C3	H8	117.552
C2	C3	H9	117.552	C3	C1	C4	137.078
C3	C1	C5	137.078	C3	C2	H6	117.552
C3	C2	H7	117.552	C4	C1	C5	62.317
C4	C5	H12	117.552	C4	C5	H13	117.552
C5	C4	H10	117.552	C5	C4	H11	117.552
H6	C2	H7	114.541	H8	C3	H9	114.541
H10	C4	H11	114.541	H12	C5	H13	114.541

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: B3LYP/CEP-121G

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	0.165
2	C	-0.319
3	C	-0.319
4	C	-0.319
5	C	-0.319
6	H	0.139
7	H	0.139
8	H	0.139
9	H	0.139
10	H	0.139
11	H	0.139
12	H	0.139
13	H	0.139

<r²>	96.799
(<r²>)^1/2	9.839

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)