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	hartrees
Energy at 0K	-195.362530
Energy at 298.15K	-195.371163
HF Energy	-195.362530
Nuclear repulsion energy	170.636048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3110	3012	0.00
2	A₁	1500	1452	0.00
3	A₁	1085	1051	0.00
4	A₁	1056	1023	0.00
5	A₁	610	591	0.00
6	A₂	3181	3081	0.00
7	A₂	1175	1138	0.00
8	A₂	836	809	0.00
9	B₁	3180	3079	0.00
10	B₁	1184	1147	0.00
11	B₁	1029	997	0.00
12	B₁	290	281	0.00
13	B₂	3109	3011	45.16
14	B₂	1575	1525	1.70
15	B₂	1438	1393	0.08
16	B₂	1017	984	9.89
17	B₂	917	888	19.63
18	E	3195	3093	26.41
18	E	3195	3093	26.41
19	E	3106	3008	30.76
19	E	3106	3008	30.76
20	E	1471	1425	0.74
20	E	1471	1425	0.74
21	E	1182	1144	1.53
21	E	1182	1144	1.53
22	E	1078	1044	1.14
22	E	1078	1044	1.14
23	E	895	866	5.27
23	E	895	866	5.27
24	E	780	755	0.39
24	E	780	755	0.39
25	E	305	295	0.22
25	E	305	295	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.761	1.268
C3	0.000	-0.761	1.268
C4	-0.761	0.000	-1.268
C5	0.761	0.000	-1.268
H6	0.912	1.264	1.571
H7	-0.912	1.264	1.571
H8	-0.912	-1.264	1.571
H9	0.912	-1.264	1.571
H10	-1.264	-0.912	-1.571
H11	-1.264	0.912	-1.571
H12	1.264	0.912	-1.571
H13	1.264	-0.912	-1.571

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4795	1.4795	1.4795	1.4795	2.2130	2.2130	2.2130	2.2130	2.2130	2.2130	2.2130	2.2130
C2	1.4795		1.5229	2.7561	2.7561	1.0840	1.0840	2.2416	2.2416	3.5300	3.1120	3.1120	3.5300
C3	1.4795	1.5229		2.7561	2.7561	2.2416	2.2416	1.0840	1.0840	3.1120	3.5300	3.5300	3.1120
C4	1.4795	2.7561	2.7561		1.5229	3.5300	3.1120	3.1120	3.5300	1.0840	1.0840	2.2416	2.2416
C5	1.4795	2.7561	2.7561	1.5229		3.1120	3.5300	3.5300	3.1120	2.2416	2.2416	1.0840	1.0840
H6	2.2130	1.0840	2.2416	3.5300	3.1120		1.8232	3.1166	2.5277	4.3979	3.8384	3.1819	3.8384
H7	2.2130	1.0840	2.2416	3.1120	3.5300	1.8232		2.5277	3.1166	3.8384	3.1819	3.8384	4.3979
H8	2.2130	2.2416	1.0840	3.1120	3.5300	3.1166	2.5277		1.8232	3.1819	3.8384	4.3979	3.8384
H9	2.2130	2.2416	1.0840	3.5300	3.1120	2.5277	3.1166	1.8232		3.8384	4.3979	3.8384	3.1819
H10	2.2130	3.5300	3.1120	1.0840	2.2416	4.3979	3.8384	3.1819	3.8384		1.8232	3.1166	2.5277
H11	2.2130	3.1120	3.5300	1.0840	2.2416	3.8384	3.1819	3.8384	4.3979	1.8232		2.5277	3.1166
H12	2.2130	3.1120	3.5300	2.2416	1.0840	3.1819	3.8384	4.3979	3.8384	3.1166	2.5277		1.8232
H13	2.2130	3.5300	3.1120	2.2416	1.0840	3.8384	4.3979	3.8384	3.1819	2.5277	3.1166	1.8232

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.024	C1	C2	H6	118.558
C1	C2	H7	118.558	C1	C3	C2	59.024
C1	C3	H8	118.558	C1	C3	H9	118.558
C1	C4	C5	59.024	C1	C4	H10	118.558
C1	C4	H11	118.558	C1	C5	C4	59.024
C1	C5	H12	118.558	C1	C5	H13	118.558
C2	C1	C3	61.952	C2	C1	C4	137.316
C2	C1	C5	137.316	C2	C3	H8	117.610
C2	C3	H9	117.610	C3	C1	C4	137.316
C3	C1	C5	137.316	C3	C2	H6	117.610
C3	C2	H7	117.610	C4	C1	C5	61.952
C4	C5	H12	117.610	C4	C5	H13	117.610
C5	C4	H10	117.610	C5	C4	H11	117.610
H6	C2	H7	114.478	H8	C3	H9	114.478
H10	C4	H11	114.478	H12	C5	H13	114.478

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: TPSSh/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	0.043
2	C	-0.163
3	C	-0.163
4	C	-0.163
5	C	-0.163
6	H	0.076
7	H	0.076
8	H	0.076
9	H	0.076
10	H	0.076
11	H	0.076
12	H	0.076
13	H	0.076

<r²>	111.380
(<r²>)^1/2	10.554

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)