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	hartrees
Energy at 0K	-195.009057
Energy at 298.15K	-195.017492
Nuclear repulsion energy	169.140424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3048	3030	0.00
2	A₁	1415	1407	0.00
3	A₁	1066	1060	0.00
4	A₁	1007	1001	0.00
5	A₁	600	597	0.00
6	A₂	3132	3113	0.00
7	A₂	1118	1111	0.00
8	A₂	791	786	0.00
9	B₁	3130	3112	0.00
10	B₁	1127	1121	0.00
11	B₁	975	969	0.00
12	B₁	280	278	0.00
13	B₂	3047	3030	35.28
14	B₂	1554	1545	0.41
15	B₂	1365	1357	0.14
16	B₂	960	954	10.02
17	B₂	900	895	14.73
18	E	3144	3126	18.82
18	E	3144	3126	18.82
19	E	3044	3027	22.11
19	E	3044	3027	22.11
20	E	1380	1372	1.03
20	E	1380	1372	1.03
21	E	1134	1128	1.94
21	E	1134	1128	1.94
22	E	1015	1009	1.33
22	E	1015	1009	1.33
23	E	871	866	3.53
23	E	871	866	3.53
24	E	758	753	0.49
24	E	758	753	0.49
25	E	291	289	0.19
25	E	291	289	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.768	1.277
C3	0.000	-0.768	1.277
C4	-0.768	0.000	-1.277
C5	0.768	0.000	-1.277
H6	0.927	1.277	1.583
H7	-0.927	1.277	1.583
H8	-0.927	-1.277	1.583
H9	0.927	-1.277	1.583
H10	-1.277	-0.927	-1.583
H11	-1.277	0.927	-1.583
H12	1.277	0.927	-1.583
H13	1.277	-0.927	-1.583

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4902	1.4902	1.4902	1.4902	2.2354	2.2354	2.2354	2.2354	2.2354	2.2354	2.2354	2.2354
C2	1.4902		1.5350	2.7758	2.7758	1.1014	1.1014	2.2659	2.2659	3.5616	3.1366	3.1366	3.5616
C3	1.4902	1.5350		2.7758	2.7758	2.2659	2.2659	1.1014	1.1014	3.1366	3.5616	3.5616	3.1366
C4	1.4902	2.7758	2.7758		1.5350	3.5616	3.1366	3.1366	3.5616	1.1014	1.1014	2.2659	2.2659
C5	1.4902	2.7758	2.7758	1.5350		3.1366	3.5616	3.5616	3.1366	2.2659	2.2659	1.1014	1.1014
H6	2.2354	1.1014	2.2659	3.5616	3.1366		1.8547	3.1568	2.5545	4.4433	3.8736	3.2042	3.8736
H7	2.2354	1.1014	2.2659	3.1366	3.5616	1.8547		2.5545	3.1568	3.8736	3.2042	3.8736	4.4433
H8	2.2354	2.2659	1.1014	3.1366	3.5616	3.1568	2.5545		1.8547	3.2042	3.8736	4.4433	3.8736
H9	2.2354	2.2659	1.1014	3.5616	3.1366	2.5545	3.1568	1.8547		3.8736	4.4433	3.8736	3.2042
H10	2.2354	3.5616	3.1366	1.1014	2.2659	4.4433	3.8736	3.2042	3.8736		1.8547	3.1568	2.5545
H11	2.2354	3.1366	3.5616	1.1014	2.2659	3.8736	3.2042	3.8736	4.4433	1.8547		2.5545	3.1568
H12	2.2354	3.1366	3.5616	2.2659	1.1014	3.2042	3.8736	4.4433	3.8736	3.1568	2.5545		1.8547
H13	2.2354	3.5616	3.1366	2.2659	1.1014	3.8736	4.4433	3.8736	3.2042	2.5545	3.1568	1.8547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.000	C1	C2	H6	118.431
C1	C2	H7	118.431	C1	C3	C2	59.000
C1	C3	H8	118.431	C1	C3	H9	118.431
C1	C4	C5	59.000	C1	C4	H10	118.431
C1	C4	H11	118.431	C1	C5	C4	59.000
C1	C5	H12	118.431	C1	C5	H13	118.431
C2	C1	C3	61.999	C2	C1	C4	137.285
C2	C1	C5	137.285	C2	C3	H8	117.568
C2	C3	H9	117.568	C3	C1	C4	137.285
C3	C1	C5	137.285	C3	C2	H6	117.568
C3	C2	H7	117.568	C4	C1	C5	61.999
C4	C5	H12	117.568	C4	C5	H13	117.568
C5	C4	H10	117.568	C5	C4	H11	117.568
H6	C2	H7	114.694	H8	C3	H9	114.694
H10	C4	H11	114.694	H12	C5	H13	114.694

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.160
2	C	-0.026
3	C	-0.026
4	C	-0.026
5	C	-0.026
6	H	0.033
7	H	0.033
8	H	0.033
9	H	0.033
10	H	0.033
11	H	0.033
12	H	0.033
13	H	0.033

<r²>	112.929
(<r²>)^1/2	10.627

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)