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	hartrees
Energy at 0K	-193.984871
Energy at 298.15K	-193.993844
Nuclear repulsion energy	171.713505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	2966	0.00
2	A₁	1623	1477	0.00
3	A₁	1192	1086	0.00
4	A₁	1122	1022	0.00
5	A₁	640	582	0.00
6	A₂	3324	3026	0.00
7	A₂	1271	1157	0.00
8	A₂	907	826	0.00
9	B₁	3323	3025	0.00
10	B₁	1281	1167	0.00
11	B₁	1112	1012	0.00
12	B₁	316	288	0.00
13	B₂	3257	2965	43.58
14	B₂	1707	1554	2.09
15	B₂	1539	1401	0.10
16	B₂	1130	1029	5.34
17	B₂	969	882	34.72
18	E	3339	3040	33.24
18	E	3339	3040	33.24
19	E	3250	2959	35.18
19	E	3250	2959	35.18
20	E	1585	1443	1.09
20	E	1585	1443	1.09
21	E	1282	1167	2.48
21	E	1282	1167	2.48
22	E	1200	1092	0.31
22	E	1200	1092	0.31
23	E	955	869	9.96
23	E	955	869	9.96
24	E	842	766	0.67
24	E	842	766	0.67
25	E	334	304	0.14
25	E	334	304	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.759	1.261
C3	0.000	-0.759	1.261
C4	-0.759	0.000	-1.261
C5	0.759	0.000	-1.261
H6	0.904	1.257	1.560
H7	-0.904	1.257	1.560
H8	-0.904	-1.257	1.560
H9	0.904	-1.257	1.560
H10	-1.257	-0.904	-1.560
H11	-1.257	0.904	-1.560
H12	1.257	0.904	-1.560
H13	1.257	-0.904	-1.560

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4715	1.4715	1.4715	1.4715	2.1979	2.1979	2.1979	2.1979	2.1979	2.1979	2.1979	2.1979
C2	1.4715		1.5175	2.7404	2.7404	1.0744	1.0744	2.2289	2.2289	3.5074	3.0918	3.0918	3.5074
C3	1.4715	1.5175		2.7404	2.7404	2.2289	2.2289	1.0744	1.0744	3.0918	3.5074	3.5074	3.0918
C4	1.4715	2.7404	2.7404		1.5175	3.5074	3.0918	3.0918	3.5074	1.0744	1.0744	2.2289	2.2289
C5	1.4715	2.7404	2.7404	1.5175		3.0918	3.5074	3.5074	3.0918	2.2289	2.2289	1.0744	1.0744
H6	2.1979	1.0744	2.2289	3.5074	3.0918		1.8074	3.0956	2.5132	4.3674	3.8120	3.1605	3.8120
H7	2.1979	1.0744	2.2289	3.0918	3.5074	1.8074		2.5132	3.0956	3.8120	3.1605	3.8120	4.3674
H8	2.1979	2.2289	1.0744	3.0918	3.5074	3.0956	2.5132		1.8074	3.1605	3.8120	4.3674	3.8120
H9	2.1979	2.2289	1.0744	3.5074	3.0918	2.5132	3.0956	1.8074		3.8120	4.3674	3.8120	3.1605
H10	2.1979	3.5074	3.0918	1.0744	2.2289	4.3674	3.8120	3.1605	3.8120		1.8074	3.0956	2.5132
H11	2.1979	3.0918	3.5074	1.0744	2.2289	3.8120	3.1605	3.8120	4.3674	1.8074		2.5132	3.0956
H12	2.1979	3.0918	3.5074	2.2289	1.0744	3.1605	3.8120	4.3674	3.8120	3.0956	2.5132		1.8074
H13	2.1979	3.5074	3.0918	2.2289	1.0744	3.8120	4.3674	3.8120	3.1605	2.5132	3.0956	1.8074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.961	C1	C2	H6	118.548
C1	C2	H7	118.548	C1	C3	C2	58.961
C1	C3	H8	118.548	C1	C3	H9	118.548
C1	C4	C5	58.961	C1	C4	H10	118.548
C1	C4	H11	118.548	C1	C5	C4	58.961
C1	C5	H12	118.548	C1	C5	H13	118.548
C2	C1	C3	62.078	C2	C1	C4	137.234
C2	C1	C5	137.234	C2	C3	H8	117.605
C2	C3	H9	117.605	C3	C1	C4	137.234
C3	C1	C5	137.234	C3	C2	H6	117.605
C3	C2	H7	117.605	C4	C1	C5	62.078
C4	C5	H12	117.605	C4	C5	H13	117.605
C5	C4	H10	117.605	C5	C4	H11	117.605
H6	C2	H7	114.519	H8	C3	H9	114.519
H10	C4	H11	114.519	H12	C5	H13	114.519

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: HF/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	0.870
2	C	-0.908
3	C	-0.908
4	C	-0.908
5	C	-0.908
6	H	0.345
7	H	0.345
8	H	0.345
9	H	0.345
10	H	0.345
11	H	0.345
12	H	0.345
13	H	0.345

<r²>	110.386
(<r²>)^1/2	10.506

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)