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	hartrees
Energy at 0K	-195.149414
Energy at 298.15K	-195.158079
HF Energy	-194.875991
Nuclear repulsion energy	170.853616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3141	3013	0.00
2	A₁	1509	1447	0.00
3	A₁	1084	1040	0.00
4	A₁	1061	1018	0.00
5	A₁	603	579	0.00
6	A₂	3216	3086	0.00
7	A₂	1181	1133	0.00
8	A₂	849	815	0.00
9	B₁	3215	3085	0.00
10	B₁	1191	1142	0.00
11	B₁	1036	994	0.00
12	B₁	297	285	0.00
13	B₂	3141	3014	34.61
14	B₂	1589	1525	1.03
15	B₂	1446	1388	0.01
16	B₂	1025	983	14.35
17	B₂	905	868	18.89
18	E	3229	3098	20.08
18	E	3229	3098	20.08
19	E	3137	3010	24.30
19	E	3137	3010	24.30
20	E	1478	1418	1.17
20	E	1478	1418	1.17
21	E	1191	1143	1.85
21	E	1191	1143	1.85
22	E	1088	1044	1.12
22	E	1088	1044	1.12
23	E	897	861	6.38
23	E	897	861	6.38
24	E	795	762	0.57
24	E	795	762	0.57
25	E	306	294	0.20
25	E	306	294	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.762	1.266
C3	0.000	-0.762	1.266
C4	-0.762	0.000	-1.266
C5	0.762	0.000	-1.266
H6	0.910	1.263	1.567
H7	-0.910	1.263	1.567
H8	-0.910	-1.263	1.567
H9	0.910	-1.263	1.567
H10	-1.263	-0.910	-1.567
H11	-1.263	0.910	-1.567
H12	1.263	0.910	-1.567
H13	1.263	-0.910	-1.567

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4776	1.4776	1.4776	1.4776	2.2084	2.2084	2.2084	2.2084	2.2084	2.2084	2.2084	2.2084
C2	1.4776		1.5242	2.7517	2.7517	1.0810	1.0810	2.2401	2.2401	3.5234	3.1050	3.1050	3.5234
C3	1.4776	1.5242		2.7517	2.7517	2.2401	2.2401	1.0810	1.0810	3.1050	3.5234	3.5234	3.1050
C4	1.4776	2.7517	2.7517		1.5242	3.5234	3.1050	3.1050	3.5234	1.0810	1.0810	2.2401	2.2401
C5	1.4776	2.7517	2.7517	1.5242		3.1050	3.5234	3.5234	3.1050	2.2401	2.2401	1.0810	1.0810
H6	2.2084	1.0810	2.2401	3.5234	3.1050		1.8192	3.1124	2.5254	4.3885	3.8295	3.1734	3.8295
H7	2.2084	1.0810	2.2401	3.1050	3.5234	1.8192		2.5254	3.1124	3.8295	3.1734	3.8295	4.3885
H8	2.2084	2.2401	1.0810	3.1050	3.5234	3.1124	2.5254		1.8192	3.1734	3.8295	4.3885	3.8295
H9	2.2084	2.2401	1.0810	3.5234	3.1050	2.5254	3.1124	1.8192		3.8295	4.3885	3.8295	3.1734
H10	2.2084	3.5234	3.1050	1.0810	2.2401	4.3885	3.8295	3.1734	3.8295		1.8192	3.1124	2.5254
H11	2.2084	3.1050	3.5234	1.0810	2.2401	3.8295	3.1734	3.8295	4.3885	1.8192		2.5254	3.1124
H12	2.2084	3.1050	3.5234	2.2401	1.0810	3.1734	3.8295	4.3885	3.8295	3.1124	2.5254		1.8192
H13	2.2084	3.5234	3.1050	2.2401	1.0810	3.8295	4.3885	3.8295	3.1734	2.5254	3.1124	1.8192

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.951	C1	C2	H6	118.517
C1	C2	H7	118.517	C1	C3	C2	58.951
C1	C3	H8	118.517	C1	C3	H9	118.517
C1	C4	C5	58.951	C1	C4	H10	118.517
C1	C4	H11	118.517	C1	C5	C4	58.951
C1	C5	H12	118.517	C1	C5	H13	118.517
C2	C1	C3	62.098	C2	C1	C4	137.221
C2	C1	C5	137.221	C2	C3	H8	117.586
C2	C3	H9	117.586	C3	C1	C4	137.221
C3	C1	C5	137.221	C3	C2	H6	117.586
C3	C2	H7	117.586	C4	C1	C5	62.098
C4	C5	H12	117.586	C4	C5	H13	117.586
C5	C4	H10	117.586	C5	C4	H11	117.586
H6	C2	H7	114.584	H8	C3	H9	114.584
H10	C4	H11	114.584	H12	C5	H13	114.584

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: B2PLYP/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	0.089
2	C	-0.244
3	C	-0.244
4	C	-0.244
5	C	-0.244
6	H	0.111
7	H	0.111
8	H	0.111
9	H	0.111
10	H	0.111
11	H	0.111
12	H	0.111
13	H	0.111

<r²>	111.250
(<r²>)^1/2	10.547

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)