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	hartrees
Energy at 0K	-194.068074
Energy at 298.15K	-194.076446
Nuclear repulsion energy	167.930623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3072	3055	0.00
2	A₁	1492	1484	0.00
3	A₁	1047	1041	0.00
4	A₁	970	965	0.00
5	A₁	547	544	0.00
6	A₂	3145	3128	0.00
7	A₂	1146	1140	0.00
8	A₂	833	829	0.00
9	B₁	3145	3128	0.00
10	B₁	1158	1152	0.00
11	B₁	1011	1005	0.00
12	B₁	287	285	0.00
13	B₂	3071	3054	33.67
14	B₂	1492	1483	0.49
15	B₂	1398	1390	0.43
16	B₂	1002	996	26.39
17	B₂	797	793	11.38
18	E	3161	3143	21.59
18	E	3161	3143	21.59
19	E	3067	3051	19.20
19	E	3067	3051	19.20
20	E	1474	1466	1.17
20	E	1474	1466	1.17
21	E	1159	1153	3.16
21	E	1159	1153	3.16
22	E	1060	1054	4.02
22	E	1060	1054	4.02
23	E	835	830	3.40
23	E	835	830	3.40
24	E	776	772	0.79
24	E	776	772	0.79
25	E	273	272	0.55
25	E	273	272	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.782	1.287
C3	0.000	-0.782	1.287
C4	-0.782	0.000	-1.287
C5	0.782	0.000	-1.287
H6	0.924	1.281	1.587
H7	-0.924	1.281	1.587
H8	-0.924	-1.281	1.587
H9	0.924	-1.281	1.587
H10	-1.281	-0.924	-1.587
H11	-1.281	0.924	-1.587
H12	1.281	0.924	-1.587
H13	1.281	-0.924	-1.587

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5061	1.5061	1.5061	1.5061	2.2388	2.2388	2.2388	2.2388	2.2388	2.2388	2.2388	2.2388
C2	1.5061		1.5643	2.8018	2.8018	1.0917	1.0917	2.2801	2.2801	3.5792	3.1498	3.1498	3.5792
C3	1.5061	1.5643		2.8018	2.8018	2.2801	2.2801	1.0917	1.0917	3.1498	3.5792	3.5792	3.1498
C4	1.5061	2.8018	2.8018		1.5643	3.5792	3.1498	3.1498	3.5792	1.0917	1.0917	2.2801	2.2801
C5	1.5061	2.8018	2.8018	1.5643		3.1498	3.5792	3.5792	3.1498	2.2801	2.2801	1.0917	1.0917
H6	2.2388	1.0917	2.2801	3.5792	3.1498		1.8474	3.1583	2.5616	4.4491	3.8810	3.2140	3.8810
H7	2.2388	1.0917	2.2801	3.1498	3.5792	1.8474		2.5616	3.1583	3.8810	3.2140	3.8810	4.4491
H8	2.2388	2.2801	1.0917	3.1498	3.5792	3.1583	2.5616		1.8474	3.2140	3.8810	4.4491	3.8810
H9	2.2388	2.2801	1.0917	3.5792	3.1498	2.5616	3.1583	1.8474		3.8810	4.4491	3.8810	3.2140
H10	2.2388	3.5792	3.1498	1.0917	2.2801	4.4491	3.8810	3.2140	3.8810		1.8474	3.1583	2.5616
H11	2.2388	3.1498	3.5792	1.0917	2.2801	3.8810	3.2140	3.8810	4.4491	1.8474		2.5616	3.1583
H12	2.2388	3.1498	3.5792	2.2801	1.0917	3.2140	3.8810	4.4491	3.8810	3.1583	2.5616		1.8474
H13	2.2388	3.5792	3.1498	2.2801	1.0917	3.8810	4.4491	3.8810	3.2140	2.5616	3.1583	1.8474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.714	C1	C2	H6	118.163
C1	C2	H7	118.163	C1	C3	C2	58.714
C1	C3	H8	118.163	C1	C3	H9	118.163
C1	C4	C5	58.714	C1	C4	H10	118.163
C1	C4	H11	118.163	C1	C5	C4	58.714
C1	C5	H12	118.163	C1	C5	H13	118.163
C2	C1	C3	62.572	C2	C1	C4	136.913
C2	C1	C5	136.913	C2	C3	H8	117.178
C2	C3	H9	117.178	C3	C1	C4	136.913
C3	C1	C5	136.913	C3	C2	H6	117.178
C3	C2	H7	117.178	C4	C1	C5	62.572
C4	C5	H12	117.178	C4	C5	H13	117.178
C5	C4	H10	117.178	C5	C4	H11	117.178
H6	C2	H7	115.581	H8	C3	H9	115.581
H10	C4	H11	115.581	H12	C5	H13	115.581

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: BLYP/3-21G

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	-0.095
2	C	-0.347
3	C	-0.347
4	C	-0.347
5	C	-0.347
6	H	0.186
7	H	0.186
8	H	0.186
9	H	0.186
10	H	0.186
11	H	0.186
12	H	0.186
13	H	0.186

<r²>	114.118
(<r²>)^1/2	10.683

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)