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	hartrees
Energy at 0K	-195.213375
Energy at 298.15K	-195.221924
HF Energy	-195.213375
Nuclear repulsion energy	170.543540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3062	3015	0.00
2	A₁	1464	1442	0.00
3	A₁	1054	1038	0.00
4	A₁	1029	1013	0.00
5	A₁	602	593	0.00
6	A₂	3133	3085	0.00
7	A₂	1146	1129	0.00
8	A₂	824	811	0.00
9	B₁	3131	3083	0.00
10	B₁	1156	1139	0.00
11	B₁	1005	989	0.00
12	B₁	286	282	0.00
13	B₂	3060	3013	50.82
14	B₂	1541	1517	1.01
15	B₂	1409	1388	0.22
16	B₂	983	968	12.88
17	B₂	894	880	17.45
18	E	3146	3098	30.54
18	E	3146	3098	30.54
19	E	3058	3011	35.23
19	E	3058	3011	35.23
20	E	1436	1414	0.98
20	E	1436	1414	0.98
21	E	1158	1140	1.02
21	E	1158	1140	1.02
22	E	1046	1030	1.24
22	E	1046	1030	1.24
23	E	881	868	4.99
23	E	881	868	4.99
24	E	774	762	0.54
24	E	774	762	0.54
25	E	300	296	0.15
25	E	300	296	0.15

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	0.915	1.267	1.569
H7	-0.915	1.267	1.569
H8	-0.915	-1.267	1.569
H9	0.915	-1.267	1.569
H10	-1.267	-0.915	-1.569
H11	-1.267	0.915	-1.569
H12	1.267	0.915	-1.569
H13	1.267	-0.915	-1.569

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4794	1.4794	1.4794	1.4794	2.2147	2.2147	2.2147	2.2147	2.2147	2.2147	2.2147	2.2147
C2	1.4794		1.5269	2.7548	2.7548	1.0869	1.0869	2.2474	2.2474	3.5310	3.1104	3.1104	3.5310
C3	1.4794	1.5269		2.7548	2.7548	2.2474	2.2474	1.0869	1.0869	3.1104	3.5310	3.5310	3.1104
C4	1.4794	2.7548	2.7548		1.5269	3.5310	3.1104	3.1104	3.5310	1.0869	1.0869	2.2474	2.2474
C5	1.4794	2.7548	2.7548	1.5269		3.1104	3.5310	3.5310	3.1104	2.2474	2.2474	1.0869	1.0869
H6	2.2147	1.0869	2.2474	3.5310	3.1104		1.8290	3.1252	2.5341	4.4013	3.8388	3.1783	3.8388
H7	2.2147	1.0869	2.2474	3.1104	3.5310	1.8290		2.5341	3.1252	3.8388	3.1783	3.8388	4.4013
H8	2.2147	2.2474	1.0869	3.1104	3.5310	3.1252	2.5341		1.8290	3.1783	3.8388	4.4013	3.8388
H9	2.2147	2.2474	1.0869	3.5310	3.1104	2.5341	3.1252	1.8290		3.8388	4.4013	3.8388	3.1783
H10	2.2147	3.5310	3.1104	1.0869	2.2474	4.4013	3.8388	3.1783	3.8388		1.8290	3.1252	2.5341
H11	2.2147	3.1104	3.5310	1.0869	2.2474	3.8388	3.1783	3.8388	4.4013	1.8290		2.5341	3.1252
H12	2.2147	3.1104	3.5310	2.2474	1.0869	3.1783	3.8388	4.4013	3.8388	3.1252	2.5341		1.8290
H13	2.2147	3.5310	3.1104	2.2474	1.0869	3.8388	4.4013	3.8388	3.1783	2.5341	3.1252	1.8290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.931	C1	C2	H6	118.512
C1	C2	H7	118.512	C1	C3	C2	58.931
C1	C3	H8	118.512	C1	C3	H9	118.512
C1	C4	C5	58.931	C1	C4	H10	118.512
C1	C4	H11	118.512	C1	C5	C4	58.931
C1	C5	H12	118.512	C1	C5	H13	118.512
C2	C1	C3	62.137	C2	C1	C4	137.195
C2	C1	C5	137.195	C2	C3	H8	117.601
C2	C3	H9	117.601	C3	C1	C4	137.195
C3	C1	C5	137.195	C3	C2	H6	117.601
C3	C2	H7	117.601	C4	C1	C5	62.137
C4	C5	H12	117.601	C4	C5	H13	117.601
C5	C4	H10	117.601	C5	C4	H11	117.601
H6	C2	H7	114.579	H8	C3	H9	114.579
H10	C4	H11	114.579	H12	C5	H13	114.579

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: B97D3/aug-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	0.666
2	C	-0.445
3	C	-0.445
4	C	-0.445
5	C	-0.445
6	H	0.139
7	H	0.139
8	H	0.139
9	H	0.139
10	H	0.139
11	H	0.139
12	H	0.139
13	H	0.139

<r²>	111.596
(<r²>)^1/2	10.564

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)