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	hartrees
Energy at 0K	-195.344345
Energy at 298.15K	-195.352993
Nuclear repulsion energy	170.740981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3115	3011	0.00
2	A₁	1498	1448	0.00
3	A₁	1077	1041	0.00
4	A₁	1053	1018	0.00
5	A₁	600	580	0.00
6	A₂	3185	3078	0.00
7	A₂	1173	1134	0.00
8	A₂	846	818	0.00
9	B₁	3183	3077	0.00
10	B₁	1183	1144	0.00
11	B₁	1029	995	0.00
12	B₁	295	286	0.00
13	B₂	3114	3010	39.69
14	B₂	1571	1518	0.79
15	B₂	1435	1387	0.02
16	B₂	1018	984	13.52
17	B₂	896	866	18.92
18	E	3197	3090	23.76
18	E	3197	3090	23.76
19	E	3111	3007	28.09
19	E	3111	3007	28.09
20	E	1469	1420	1.22
20	E	1469	1420	1.22
21	E	1182	1143	1.92
21	E	1182	1143	1.92
22	E	1084	1048	1.13
22	E	1084	1048	1.13
23	E	888	858	6.08
23	E	888	858	6.08
24	E	791	764	0.63
24	E	791	764	0.63
25	E	310	300	0.20
25	E	310	300	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.763	1.267
C3	0.000	-0.763	1.267
C4	-0.763	0.000	-1.267
C5	0.763	0.000	-1.267
H6	0.910	1.264	1.569
H7	-0.910	1.264	1.569
H8	-0.910	-1.264	1.569
H9	0.910	-1.264	1.569
H10	-1.264	-0.910	-1.569
H11	-1.264	0.910	-1.569
H12	1.264	0.910	-1.569
H13	1.264	-0.910	-1.569

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4788	1.4788	1.4788	1.4788	2.2114	2.2114	2.2114	2.2114	2.2114	2.2114	2.2114	2.2114
C2	1.4788		1.5266	2.7536	2.7536	1.0824	1.0824	2.2430	2.2430	3.5274	3.1085	3.1085	3.5274
C3	1.4788	1.5266		2.7536	2.7536	2.2430	2.2430	1.0824	1.0824	3.1085	3.5274	3.5274	3.1085
C4	1.4788	2.7536	2.7536		1.5266	3.5274	3.1085	3.1085	3.5274	1.0824	1.0824	2.2430	2.2430
C5	1.4788	2.7536	2.7536	1.5266		3.1085	3.5274	3.5274	3.1085	2.2430	2.2430	1.0824	1.0824
H6	2.2114	1.0824	2.2430	3.5274	3.1085		1.8209	3.1157	2.5282	4.3944	3.8350	3.1786	3.8350
H7	2.2114	1.0824	2.2430	3.1085	3.5274	1.8209		2.5282	3.1157	3.8350	3.1786	3.8350	4.3944
H8	2.2114	2.2430	1.0824	3.1085	3.5274	3.1157	2.5282		1.8209	3.1786	3.8350	4.3944	3.8350
H9	2.2114	2.2430	1.0824	3.5274	3.1085	2.5282	3.1157	1.8209		3.8350	4.3944	3.8350	3.1786
H10	2.2114	3.5274	3.1085	1.0824	2.2430	4.3944	3.8350	3.1786	3.8350		1.8209	3.1157	2.5282
H11	2.2114	3.1085	3.5274	1.0824	2.2430	3.8350	3.1786	3.8350	4.3944	1.8209		2.5282	3.1157
H12	2.2114	3.1085	3.5274	2.2430	1.0824	3.1786	3.8350	4.3944	3.8350	3.1157	2.5282		1.8209
H13	2.2114	3.5274	3.1085	2.2430	1.0824	3.8350	4.3944	3.8350	3.1786	2.5282	3.1157	1.8209

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.925	C1	C2	H6	118.588
C1	C2	H7	118.588	C1	C3	C2	58.925
C1	C3	H8	118.588	C1	C3	H9	118.588
C1	C4	C5	58.925	C1	C4	H10	118.588
C1	C4	H11	118.588	C1	C5	C4	58.925
C1	C5	H12	118.588	C1	C5	H13	118.588
C2	C1	C3	62.149	C2	C1	C4	137.188
C2	C1	C5	137.188	C2	C3	H8	117.562
C2	C3	H9	117.562	C3	C1	C4	137.188
C3	C1	C5	137.188	C3	C2	H6	117.562
C3	C2	H7	117.562	C4	C1	C5	62.149
C4	C5	H12	117.562	C4	C5	H13	117.562
C5	C4	H10	117.562	C5	C4	H11	117.562
H6	C2	H7	114.530	H8	C3	H9	114.530
H10	C4	H11	114.530	H12	C5	H13	114.530

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: B3LYP/cc-pVTZ

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	ESP
1	C	0.096	0.274
2	C	-0.225	-0.290
3	C	-0.225	-0.290
4	C	-0.225	-0.283
5	C	-0.225	-0.289
6	H	0.100	0.112
7	H	0.100	0.109
8	H	0.100	0.109
9	H	0.100	0.112
10	H	0.100	0.109
11	H	0.100	0.109
12	H	0.100	0.109
13	H	0.100	0.109

<r²>	111.427
(<r²>)^1/2	10.556

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)