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	hartrees
Energy at 0K	-195.011293
Energy at 298.15K	-195.019763
Nuclear repulsion energy	169.469082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3065	3023	0.00
2	A₁	1456	1437	0.00
3	A₁	1070	1056	0.00
4	A₁	1025	1011	0.00
5	A₁	603	595	0.00
6	A₂	3141	3098	0.00
7	A₂	1137	1122	0.00
8	A₂	805	794	0.00
9	B₁	3140	3097	0.00
10	B₁	1148	1132	0.00
11	B₁	993	980	0.00
12	B₁	283	279	0.00
13	B₂	3064	3022	39.12
14	B₂	1554	1533	0.74
15	B₂	1402	1382	0.43
16	B₂	978	965	11.18
17	B₂	903	890	14.21
18	E	3153	3110	22.09
18	E	3153	3110	22.09
19	E	3062	3020	24.25
19	E	3062	3020	24.25
20	E	1426	1406	0.48
20	E	1426	1406	0.48
21	E	1151	1135	2.19
21	E	1151	1135	2.19
22	E	1031	1017	2.39
22	E	1031	1017	2.39
23	E	877	865	3.40
23	E	877	865	3.40
24	E	767	756	0.41
24	E	767	756	0.41
25	E	295	291	0.35
25	E	295	291	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.766	1.277
C3	0.000	-0.766	1.277
C4	-0.766	0.000	-1.277
C5	0.766	0.000	-1.277
H6	0.920	1.276	1.582
H7	-0.920	1.276	1.582
H8	-0.920	-1.276	1.582
H9	0.920	-1.276	1.582
H10	-1.276	-0.920	-1.582
H11	-1.276	0.920	-1.582
H12	1.276	0.920	-1.582
H13	1.276	-0.920	-1.582

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4889	1.4889	1.4889	1.4889	2.2309	2.2309	2.2309	2.2309	2.2309	2.2309	2.2309	2.2309
C2	1.4889		1.5324	2.7736	2.7736	1.0952	1.0952	2.2603	2.2603	3.5557	3.1343	3.1343	3.5557
C3	1.4889	1.5324		2.7736	2.7736	2.2603	2.2603	1.0952	1.0952	3.1343	3.5557	3.5557	3.1343
C4	1.4889	2.7736	2.7736		1.5324	3.5557	3.1343	3.1343	3.5557	1.0952	1.0952	2.2603	2.2603
C5	1.4889	2.7736	2.7736	1.5324		3.1343	3.5557	3.5557	3.1343	2.2603	2.2603	1.0952	1.0952
H6	2.2309	1.0952	2.2603	3.5557	3.1343		1.8401	3.1456	2.5512	4.4334	3.8679	3.2041	3.8679
H7	2.2309	1.0952	2.2603	3.1343	3.5557	1.8401		2.5512	3.1456	3.8679	3.2041	3.8679	4.4334
H8	2.2309	2.2603	1.0952	3.1343	3.5557	3.1456	2.5512		1.8401	3.2041	3.8679	4.4334	3.8679
H9	2.2309	2.2603	1.0952	3.5557	3.1343	2.5512	3.1456	1.8401		3.8679	4.4334	3.8679	3.2041
H10	2.2309	3.5557	3.1343	1.0952	2.2603	4.4334	3.8679	3.2041	3.8679		1.8401	3.1456	2.5512
H11	2.2309	3.1343	3.5557	1.0952	2.2603	3.8679	3.2041	3.8679	4.4334	1.8401		2.5512	3.1456
H12	2.2309	3.1343	3.5557	2.2603	1.0952	3.2041	3.8679	4.4334	3.8679	3.1456	2.5512		1.8401
H13	2.2309	3.5557	3.1343	2.2603	1.0952	3.8679	4.4334	3.8679	3.2041	2.5512	3.1456	1.8401

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.029	C1	C2	H6	118.597
C1	C2	H7	118.597	C1	C3	C2	59.029
C1	C3	H8	118.597	C1	C3	H9	118.597
C1	C4	C5	59.029	C1	C4	H10	118.597
C1	C4	H11	118.597	C1	C5	C4	59.029
C1	C5	H12	118.597	C1	C5	H13	118.597
C2	C1	C3	61.942	C2	C1	C4	137.323
C2	C1	C5	137.323	C2	C3	H8	117.721
C2	C3	H9	117.721	C3	C1	C4	137.323
C3	C1	C5	137.323	C3	C2	H6	117.721
C3	C2	H7	117.721	C4	C1	C5	61.942
C4	C5	H12	117.721	C4	C5	H13	117.721
C5	C4	H10	117.721	C5	C4	H11	117.721
H6	C2	H7	114.299	H8	C3	H9	114.299
H10	C4	H11	114.299	H12	C5	H13	114.299

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: PBEPBE/6-31G**

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	0.049
2	C	-0.260
3	C	-0.260
4	C	-0.260
5	C	-0.260
6	H	0.124
7	H	0.124
8	H	0.124
9	H	0.124
10	H	0.124
11	H	0.124
12	H	0.124
13	H	0.124

<r²>	112.314
(<r²>)^1/2	10.598

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)