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	hartrees
Energy at 0K	-193.936819
Energy at 298.15K	-193.945757
Nuclear repulsion energy	170.926006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3268	2976	0.00
2	A₁	1609	1465	0.00
3	A₁	1180	1075	0.00
4	A₁	1123	1023	0.00
5	A₁	640	583	0.00
6	A₂	3342	3043	0.00
7	A₂	1259	1147	0.00
8	A₂	894	814	0.00
9	B₁	3341	3042	0.00
10	B₁	1270	1156	0.00
11	B₁	1099	1001	0.00
12	B₁	312	284	0.00
13	B₂	3268	2976	45.18
14	B₂	1714	1560	2.11
15	B₂	1529	1393	0.05
16	B₂	1113	1014	4.76
17	B₂	969	883	34.97
18	E	3356	3056	34.44
18	E	3356	3056	34.44
19	E	3260	2968	36.27
19	E	3260	2968	36.27
20	E	1569	1429	1.15
20	E	1569	1429	1.15
21	E	1273	1159	2.49
21	E	1273	1159	2.49
22	E	1177	1072	0.26
22	E	1177	1072	0.26
23	E	952	867	10.05
23	E	952	867	10.05
24	E	834	760	0.52
24	E	834	760	0.52
25	E	330	300	0.12
25	E	330	300	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.762	1.266
C3	0.000	-0.762	1.266
C4	-0.762	0.000	-1.266
C5	0.762	0.000	-1.266
H6	0.911	1.262	1.567
H7	-0.911	1.262	1.567
H8	-0.911	-1.262	1.567
H9	0.911	-1.262	1.567
H10	-1.262	-0.911	-1.567
H11	-1.262	0.911	-1.567
H12	1.262	0.911	-1.567
H13	1.262	-0.911	-1.567

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4775	1.4775	1.4775	1.4775	2.2081	2.2081	2.2081	2.2081	2.2081	2.2081	2.2081	2.2081
C2	1.4775		1.5240	2.7516	2.7516	1.0815	1.0815	2.2396	2.2396	3.5232	3.1044	3.1044	3.5232
C3	1.4775	1.5240		2.7516	2.7516	2.2396	2.2396	1.0815	1.0815	3.1044	3.5232	3.5232	3.1044
C4	1.4775	2.7516	2.7516		1.5240	3.5232	3.1044	3.1044	3.5232	1.0815	1.0815	2.2396	2.2396
C5	1.4775	2.7516	2.7516	1.5240		3.1044	3.5232	3.5232	3.1044	2.2396	2.2396	1.0815	1.0815
H6	2.2081	1.0815	2.2396	3.5232	3.1044		1.8213	3.1123	2.5238	4.3883	3.8289	3.1724	3.8289
H7	2.2081	1.0815	2.2396	3.1044	3.5232	1.8213		2.5238	3.1123	3.8289	3.1724	3.8289	4.3883
H8	2.2081	2.2396	1.0815	3.1044	3.5232	3.1123	2.5238		1.8213	3.1724	3.8289	4.3883	3.8289
H9	2.2081	2.2396	1.0815	3.5232	3.1044	2.5238	3.1123	1.8213		3.8289	4.3883	3.8289	3.1724
H10	2.2081	3.5232	3.1044	1.0815	2.2396	4.3883	3.8289	3.1724	3.8289		1.8213	3.1123	2.5238
H11	2.2081	3.1044	3.5232	1.0815	2.2396	3.8289	3.1724	3.8289	4.3883	1.8213		2.5238	3.1123
H12	2.2081	3.1044	3.5232	2.2396	1.0815	3.1724	3.8289	4.3883	3.8289	3.1123	2.5238		1.8213
H13	2.2081	3.5232	3.1044	2.2396	1.0815	3.8289	4.3883	3.8289	3.1724	2.5238	3.1123	1.8213

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.954	C1	C2	H6	118.465
C1	C2	H7	118.465	C1	C3	C2	58.954
C1	C3	H8	118.465	C1	C3	H9	118.465
C1	C4	C5	58.954	C1	C4	H10	118.465
C1	C4	H11	118.465	C1	C5	C4	58.954
C1	C5	H12	118.465	C1	C5	H13	118.465
C2	C1	C3	62.093	C2	C1	C4	137.225
C2	C1	C5	137.225	C2	C3	H8	117.530
C2	C3	H9	117.530	C3	C1	C4	137.225
C3	C1	C5	137.225	C3	C2	H6	117.530
C3	C2	H7	117.530	C4	C1	C5	62.093
C4	C5	H12	117.530	C4	C5	H13	117.530
C5	C4	H10	117.530	C5	C4	H11	117.530
H6	C2	H7	114.713	H8	C3	H9	114.713
H10	C4	H11	114.713	H12	C5	H13	114.713

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: HF/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	-0.084
2	C	0.560
3	C	0.560
4	C	0.560
5	C	0.560
6	H	-0.269
7	H	-0.269
8	H	-0.269
9	H	-0.269
10	H	-0.269
11	H	-0.269
12	H	-0.269
13	H	-0.269

<r²>	111.273
(<r²>)^1/2	10.549

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)