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	hartrees
Energy at 0K	-195.241523
Energy at 298.15K	-195.250193
Nuclear repulsion energy	170.757267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	3007	0.00
2	A₁	1513	1439	0.00
3	A₁	1116	1062	0.00
4	A₁	1071	1019	0.00
5	A₁	626	596	0.00
6	A₂	3239	3082	0.00
7	A₂	1183	1125	0.00
8	A₂	839	798	0.00
9	B₁	3238	3081	0.00
10	B₁	1193	1135	0.00
11	B₁	1032	982	0.00
12	B₁	295	281	0.00
13	B₂	3159	3006	35.37
14	B₂	1623	1544	0.88
15	B₂	1452	1381	0.07
16	B₂	1028	979	9.82
17	B₂	943	897	21.02
18	E	3251	3094	20.53
18	E	3251	3094	20.53
19	E	3156	3003	22.96
19	E	3156	3003	22.96
20	E	1477	1406	0.76
20	E	1477	1406	0.76
21	E	1200	1142	2.74
21	E	1200	1142	2.74
22	E	1087	1034	2.23
22	E	1087	1034	2.23
23	E	911	867	4.61
23	E	911	867	4.61
24	E	796	758	0.41
24	E	796	758	0.41
25	E	310	295	0.35
25	E	310	295	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.761	1.268
C3	0.000	-0.761	1.268
C4	-0.761	0.000	-1.268
C5	0.761	0.000	-1.268
H6	0.913	1.265	1.570
H7	-0.913	1.265	1.570
H8	-0.913	-1.265	1.570
H9	0.913	-1.265	1.570
H10	-1.265	-0.913	-1.570
H11	-1.265	0.913	-1.570
H12	1.265	0.913	-1.570
H13	1.265	-0.913	-1.570

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4783	1.4783	1.4783	1.4783	2.2130	2.2130	2.2130	2.2130	2.2130	2.2130	2.2130	2.2130
C2	1.4783		1.5210	2.7541	2.7541	1.0857	1.0857	2.2418	2.2418	3.5287	3.1105	3.1105	3.5287
C3	1.4783	1.5210		2.7541	2.7541	2.2418	2.2418	1.0857	1.0857	3.1105	3.5287	3.5287	3.1105
C4	1.4783	2.7541	2.7541		1.5210	3.5287	3.1105	3.1105	3.5287	1.0857	1.0857	2.2418	2.2418
C5	1.4783	2.7541	2.7541	1.5210		3.1105	3.5287	3.5287	3.1105	2.2418	2.2418	1.0857	1.0857
H6	2.2130	1.0857	2.2418	3.5287	3.1105		1.8257	3.1192	2.5291	4.3979	3.8373	3.1792	3.8373
H7	2.2130	1.0857	2.2418	3.1105	3.5287	1.8257		2.5291	3.1192	3.8373	3.1792	3.8373	4.3979
H8	2.2130	2.2418	1.0857	3.1105	3.5287	3.1192	2.5291		1.8257	3.1792	3.8373	4.3979	3.8373
H9	2.2130	2.2418	1.0857	3.5287	3.1105	2.5291	3.1192	1.8257		3.8373	4.3979	3.8373	3.1792
H10	2.2130	3.5287	3.1105	1.0857	2.2418	4.3979	3.8373	3.1792	3.8373		1.8257	3.1192	2.5291
H11	2.2130	3.1105	3.5287	1.0857	2.2418	3.8373	3.1792	3.8373	4.3979	1.8257		2.5291	3.1192
H12	2.2130	3.1105	3.5287	2.2418	1.0857	3.1792	3.8373	4.3979	3.8373	3.1192	2.5291		1.8257
H13	2.2130	3.5287	3.1105	2.2418	1.0857	3.8373	4.3979	3.8373	3.1792	2.5291	3.1192	1.8257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.041	C1	C2	H6	118.529
C1	C2	H7	118.529	C1	C3	C2	59.041
C1	C3	H8	118.529	C1	C3	H9	118.529
C1	C4	C5	59.041	C1	C4	H10	118.529
C1	C4	H11	118.529	C1	C5	C4	59.041
C1	C5	H12	118.529	C1	C5	H13	118.529
C2	C1	C3	61.919	C2	C1	C4	137.338
C2	C1	C5	137.338	C2	C3	H8	117.663
C2	C3	H9	117.663	C3	C1	C4	137.338
C3	C1	C5	137.338	C3	C2	H6	117.663
C3	C2	H7	117.663	C4	C1	C5	61.919
C4	C5	H12	117.663	C4	C5	H13	117.663
C5	C4	H10	117.663	C5	C4	H11	117.663
H6	C2	H7	114.447	H8	C3	H9	114.447
H10	C4	H11	114.447	H12	C5	H13	114.447

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: mPW1PW91/6-31G**

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	0.030
2	C	-0.287
3	C	-0.287
4	C	-0.287
5	C	-0.287
6	H	0.140
7	H	0.140
8	H	0.140
9	H	0.140
10	H	0.140
11	H	0.140
12	H	0.140
13	H	0.140

<r²>	110.801
(<r²>)^1/2	10.526

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)