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	hartrees
Energy at 0K	-193.985045
Energy at 298.15K	-193.993988
HF Energy	-193.985045
Nuclear repulsion energy	171.721070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3259	2949	0.00
2	A₁	1622	1468	0.00
3	A₁	1193	1079	0.00
4	A₁	1123	1016	0.00
5	A₁	640	579	0.00
6	A₂	3325	3008	0.00
7	A₂	1271	1149	0.00
8	A₂	907	820	0.00
9	B₁	3324	3007	0.00
10	B₁	1281	1159	0.00
11	B₁	1111	1005	0.00
12	B₁	315	285	0.00
13	B₂	3259	2948	43.56
14	B₂	1706	1544	2.10
15	B₂	1539	1392	0.11
16	B₂	1130	1022	5.24
17	B₂	970	877	34.95
18	E	3340	3021	33.28
18	E	3340	3021	33.28
19	E	3252	2941	35.16
19	E	3252	2941	35.16
20	E	1585	1434	1.09
20	E	1585	1434	1.09
21	E	1282	1160	2.47
21	E	1282	1160	2.47
22	E	1199	1085	0.30
22	E	1199	1085	0.30
23	E	954	863	9.91
23	E	954	863	9.91
24	E	841	761	0.67
24	E	841	761	0.67
25	E	333	301	0.14
25	E	333	301	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.758	1.261
C3	0.000	-0.758	1.261
C4	-0.758	0.000	-1.261
C5	0.758	0.000	-1.261
H6	0.903	1.257	1.560
H7	-0.903	1.257	1.560
H8	-0.903	-1.257	1.560
H9	0.903	-1.257	1.560
H10	-1.257	-0.903	-1.560
H11	-1.257	0.903	-1.560
H12	1.257	0.903	-1.560
H13	1.257	-0.903	-1.560

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4715	1.4715	1.4715	1.4715	2.1978	2.1978	2.1978	2.1978	2.1978	2.1978	2.1978	2.1978
C2	1.4715		1.5170	2.7406	2.7406	1.0743	1.0743	2.2289	2.2289	3.5073	3.0920	3.0920	3.5073
C3	1.4715	1.5170		2.7406	2.7406	2.2289	2.2289	1.0743	1.0743	3.0920	3.5073	3.5073	3.0920
C4	1.4715	2.7406	2.7406		1.5170	3.5073	3.0920	3.0920	3.5073	1.0743	1.0743	2.2289	2.2289
C5	1.4715	2.7406	2.7406	1.5170		3.0920	3.5073	3.5073	3.0920	2.2289	2.2289	1.0743	1.0743
H6	2.1978	1.0743	2.2289	3.5073	3.0920		1.8066	3.0958	2.5141	4.3671	3.8118	3.1604	3.8118
H7	2.1978	1.0743	2.2289	3.0920	3.5073	1.8066		2.5141	3.0958	3.8118	3.1604	3.8118	4.3671
H8	2.1978	2.2289	1.0743	3.0920	3.5073	3.0958	2.5141		1.8066	3.1604	3.8118	4.3671	3.8118
H9	2.1978	2.2289	1.0743	3.5073	3.0920	2.5141	3.0958	1.8066		3.8118	4.3671	3.8118	3.1604
H10	2.1978	3.5073	3.0920	1.0743	2.2289	4.3671	3.8118	3.1604	3.8118		1.8066	3.0958	2.5141
H11	2.1978	3.0920	3.5073	1.0743	2.2289	3.8118	3.1604	3.8118	4.3671	1.8066		2.5141	3.0958
H12	2.1978	3.0920	3.5073	2.2289	1.0743	3.1604	3.8118	4.3671	3.8118	3.0958	2.5141		1.8066
H13	2.1978	3.5073	3.0920	2.2289	1.0743	3.8118	4.3671	3.8118	3.1604	2.5141	3.0958	1.8066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.973	C1	C2	H6	118.549
C1	C2	H7	118.549	C1	C3	C2	58.973
C1	C3	H8	118.549	C1	C3	H9	118.549
C1	C4	C5	58.973	C1	C4	H10	118.549
C1	C4	H11	118.549	C1	C5	C4	58.973
C1	C5	H12	118.549	C1	C5	H13	118.549
C2	C1	C3	62.054	C2	C1	C4	137.250
C2	C1	C5	137.250	C2	C3	H8	117.651
C2	C3	H9	117.651	C3	C1	C4	137.250
C3	C1	C5	137.250	C3	C2	H6	117.651
C3	C2	H7	117.651	C4	C1	C5	62.054
C4	C5	H12	117.651	C4	C5	H13	117.651
C5	C4	H10	117.651	C5	C4	H11	117.651
H6	C2	H7	114.460	H8	C3	H9	114.460
H10	C4	H11	114.460	H12	C5	H13	114.460

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: HF/daug-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
1	C	3.016
2	C	-1.722
3	C	-1.722
4	C	-1.722
5	C	-1.722
6	H	0.484
7	H	0.484
8	H	0.484
9	H	0.484
10	H	0.484
11	H	0.484
12	H	0.484
13	H	0.484

<r²>	110.386
(<r²>)^1/2	10.506

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)