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	hartrees
Energy at 0K	-195.172325
Energy at 298.15K	-195.180774
Nuclear repulsion energy	168.538097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3039	3034	0.00
2	A₁	1442	1440	0.00
3	A₁	1019	1017	0.00
4	A₁	1008	1006	0.00
5	A₁	573	572	0.00
6	A₂	3116	3110	0.00
7	A₂	1123	1120	0.00
8	A₂	810	809	0.00
9	B₁	3114	3108	0.00
10	B₁	1132	1130	0.00
11	B₁	986	984	0.00
12	B₁	284	283	0.00
13	B₂	3039	3033	47.03
14	B₂	1510	1507	0.62
15	B₂	1384	1381	0.30
16	B₂	962	960	14.64
17	B₂	842	840	13.85
18	E	3128	3122	28.64
18	E	3128	3122	28.64
19	E	3036	3031	32.43
19	E	3036	3031	32.43
20	E	1416	1414	0.95
20	E	1416	1414	0.95
21	E	1131	1128	0.98
21	E	1131	1128	0.98
22	E	1015	1013	1.03
22	E	1015	1013	1.03
23	E	850	848	5.48
23	E	850	848	5.48
24	E	760	759	0.55
24	E	760	759	0.55
25	E	303	303	0.13
25	E	303	303	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.775	1.281
C3	0.000	-0.775	1.281
C4	-0.775	0.000	-1.281
C5	0.775	0.000	-1.281
H6	0.924	1.282	1.588
H7	-0.924	1.282	1.588
H8	-0.924	-1.282	1.588
H9	0.924	-1.282	1.588
H10	-1.282	-0.924	-1.588
H11	-1.282	0.924	-1.588
H12	1.282	0.924	-1.588
H13	1.282	-0.924	-1.588

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4969	1.4969	1.4969	1.4969	2.2400	2.2400	2.2400	2.2400	2.2400	2.2400	2.2400	2.2400
C2	1.4969		1.5498	2.7861	2.7861	1.0975	1.0975	2.2753	2.2753	3.5718	3.1454	3.1454	3.5718
C3	1.4969	1.5498		2.7861	2.7861	2.2753	2.2753	1.0975	1.0975	3.1454	3.5718	3.5718	3.1454
C4	1.4969	2.7861	2.7861		1.5498	3.5718	3.1454	3.1454	3.5718	1.0975	1.0975	2.2753	2.2753
C5	1.4969	2.7861	2.7861	1.5498		3.1454	3.5718	3.5718	3.1454	2.2753	2.2753	1.0975	1.0975
H6	2.2400	1.0975	2.2753	3.5718	3.1454		1.8478	3.1597	2.5632	4.4513	3.8830	3.2159	3.8830
H7	2.2400	1.0975	2.2753	3.1454	3.5718	1.8478		2.5632	3.1597	3.8830	3.2159	3.8830	4.4513
H8	2.2400	2.2753	1.0975	3.1454	3.5718	3.1597	2.5632		1.8478	3.2159	3.8830	4.4513	3.8830
H9	2.2400	2.2753	1.0975	3.5718	3.1454	2.5632	3.1597	1.8478		3.8830	4.4513	3.8830	3.2159
H10	2.2400	3.5718	3.1454	1.0975	2.2753	4.4513	3.8830	3.2159	3.8830		1.8478	3.1597	2.5632
H11	2.2400	3.1454	3.5718	1.0975	2.2753	3.8830	3.2159	3.8830	4.4513	1.8478		2.5632	3.1597
H12	2.2400	3.1454	3.5718	2.2753	1.0975	3.2159	3.8830	4.4513	3.8830	3.1597	2.5632		1.8478
H13	2.2400	3.5718	3.1454	2.2753	1.0975	3.8830	4.4513	3.8830	3.2159	2.5632	3.1597	1.8478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.824	C1	C2	H6	118.582
C1	C2	H7	118.582	C1	C3	C2	58.824
C1	C3	H8	118.582	C1	C3	H9	118.582
C1	C4	C5	58.824	C1	C4	H10	118.582
C1	C4	H11	118.582	C1	C5	C4	58.824
C1	C5	H12	118.582	C1	C5	H13	118.582
C2	C1	C3	62.353	C2	C1	C4	137.055
C2	C1	C5	137.055	C2	C3	H8	117.492
C2	C3	H9	117.492	C3	C1	C4	137.055
C3	C1	C5	137.055	C3	C2	H6	117.492
C3	C2	H7	117.492	C4	C1	C5	62.353
C4	C5	H12	117.492	C4	C5	H13	117.492
C5	C4	H10	117.492	C5	C4	H11	117.492
H6	C2	H7	114.655	H8	C3	H9	114.655
H10	C4	H11	114.655	H12	C5	H13	114.655

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: BLYP/aug-cc-pVDZ

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	1.070
2	C	1.136
3	C	1.136
4	C	1.136
5	C	1.136
6	H	-0.702
7	H	-0.702
8	H	-0.702
9	H	-0.702
10	H	-0.702
11	H	-0.702
12	H	-0.702
13	H	-0.702

<r²>	114.161
(<r²>)^1/2	10.685

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)