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	hartrees
Energy at 0K	-193.941900
Energy at 298.15K	-193.950866
Nuclear repulsion energy	171.504844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3269	2960	0.00
2	A₁	1624	1471	0.00
3	A₁	1205	1091	0.00
4	A₁	1130	1023	0.00
5	A₁	646	585	0.00
6	A₂	3338	3022	0.00
7	A₂	1275	1155	0.00
8	A₂	904	819	0.00
9	B₁	3338	3022	0.00
10	B₁	1285	1164	0.00
11	B₁	1114	1009	0.00
12	B₁	315	285	0.00
13	B₂	3267	2959	44.49
14	B₂	1712	1550	2.76
15	B₂	1542	1396	0.01
16	B₂	1141	1033	2.32
17	B₂	983	890	27.83
18	E	3353	3036	32.28
18	E	3353	3036	32.28
19	E	3260	2952	31.94
19	E	3260	2952	31.94
20	E	1586	1437	0.24
20	E	1586	1437	0.24
21	E	1286	1165	3.20
21	E	1286	1165	3.20
22	E	1205	1091	0.25
22	E	1205	1091	0.25
23	E	960	869	8.70
23	E	960	869	8.70
24	E	843	763	0.29
24	E	843	763	0.29
25	E	334	303	0.11
25	E	334	303	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.759	1.263
C3	0.000	-0.759	1.263
C4	-0.759	0.000	-1.263
C5	0.759	0.000	-1.263
H6	0.905	1.259	1.563
H7	-0.905	1.259	1.563
H8	-0.905	-1.259	1.563
H9	0.905	-1.259	1.563
H10	-1.259	-0.905	-1.563
H11	-1.259	0.905	-1.563
H12	1.259	0.905	-1.563
H13	1.259	-0.905	-1.563

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4733	1.4733	1.4733	1.4733	2.2014	2.2014	2.2014	2.2014	2.2014	2.2014	2.2014	2.2014
C2	1.4733		1.5173	2.7443	2.7443	1.0765	1.0765	2.2314	2.2314	3.5125	3.0971	3.0971	3.5125
C3	1.4733	1.5173		2.7443	2.7443	2.2314	2.2314	1.0765	1.0765	3.0971	3.5125	3.5125	3.0971
C4	1.4733	2.7443	2.7443		1.5173	3.5125	3.0971	3.0971	3.5125	1.0765	1.0765	2.2314	2.2314
C5	1.4733	2.7443	2.7443	1.5173		3.0971	3.5125	3.5125	3.0971	2.2314	2.2314	1.0765	1.0765
H6	2.2014	1.0765	2.2314	3.5125	3.0971		1.8095	3.1006	2.5179	4.3743	3.8182	3.1658	3.8182
H7	2.2014	1.0765	2.2314	3.0971	3.5125	1.8095		2.5179	3.1006	3.8182	3.1658	3.8182	4.3743
H8	2.2014	2.2314	1.0765	3.0971	3.5125	3.1006	2.5179		1.8095	3.1658	3.8182	4.3743	3.8182
H9	2.2014	2.2314	1.0765	3.5125	3.0971	2.5179	3.1006	1.8095		3.8182	4.3743	3.8182	3.1658
H10	2.2014	3.5125	3.0971	1.0765	2.2314	4.3743	3.8182	3.1658	3.8182		1.8095	3.1006	2.5179
H11	2.2014	3.0971	3.5125	1.0765	2.2314	3.8182	3.1658	3.8182	4.3743	1.8095		2.5179	3.1006
H12	2.2014	3.0971	3.5125	2.2314	1.0765	3.1658	3.8182	4.3743	3.8182	3.1006	2.5179		1.8095
H13	2.2014	3.5125	3.0971	2.2314	1.0765	3.8182	4.3743	3.8182	3.1658	2.5179	3.1006	1.8095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.006	C1	C2	H6	118.571
C1	C2	H7	118.571	C1	C3	C2	59.006
C1	C3	H8	118.571	C1	C3	H9	118.571
C1	C4	C5	59.006	C1	C4	H10	118.571
C1	C4	H11	118.571	C1	C5	C4	59.006
C1	C5	H12	118.571	C1	C5	H13	118.571
C2	C1	C3	61.988	C2	C1	C4	137.293
C2	C1	C5	137.293	C2	C3	H8	117.693
C2	C3	H9	117.693	C3	C1	C4	137.293
C3	C1	C5	137.293	C3	C2	H6	117.693
C3	C2	H7	117.693	C4	C1	C5	61.988
C4	C5	H12	117.693	C4	C5	H13	117.693
C5	C4	H10	117.693	C5	C4	H11	117.693
H6	C2	H7	114.373	H8	C3	H9	114.373
H10	C4	H11	114.373	H12	C5	H13	114.373

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: HF/6-31G(2df,p)

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	0.228
2	C	-0.341
3	C	-0.341
4	C	-0.341
5	C	-0.341
6	H	0.142
7	H	0.142
8	H	0.142
9	H	0.142
10	H	0.142
11	H	0.142
12	H	0.142
13	H	0.142

<r²>	110.385
(<r²>)^1/2	10.506

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)