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	hartrees
Energy at 0K	-195.278951
Energy at 298.15K	-195.287619
Nuclear repulsion energy	170.907258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3141	3005	0.00
2	A₁	1496	1431	0.00
3	A₁	1102	1054	0.00
4	A₁	1060	1014	0.00
5	A₁	620	593	0.00
6	A₂	3218	3078	0.00
7	A₂	1174	1123	0.00
8	A₂	837	801	0.00
9	B₁	3217	3077	0.00
10	B₁	1184	1133	0.00
11	B₁	1025	981	0.00
12	B₁	295	282	0.00
13	B₂	3140	3004	36.21
14	B₂	1610	1541	0.49
15	B₂	1438	1376	0.11
16	B₂	1015	971	14.96
17	B₂	933	892	23.36
18	E	3231	3091	22.73
18	E	3231	3091	22.73
19	E	3136	3000	25.52
19	E	3136	3000	25.52
20	E	1461	1398	2.25
20	E	1461	1398	2.25
21	E	1190	1138	2.23
21	E	1190	1138	2.23
22	E	1078	1031	1.99
22	E	1078	1031	1.99
23	E	904	865	5.64
23	E	904	865	5.64
24	E	793	758	0.50
24	E	793	758	0.50
25	E	309	296	0.30
25	E	309	296	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.761	1.266
C3	0.000	-0.761	1.266
C4	-0.761	0.000	-1.266
C5	0.761	0.000	-1.266
H6	0.913	1.262	1.567
H7	-0.913	1.262	1.567
H8	-0.913	-1.262	1.567
H9	0.913	-1.262	1.567
H10	-1.262	-0.913	-1.567
H11	-1.262	0.913	-1.567
H12	1.262	0.913	-1.567
H13	1.262	-0.913	-1.567

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4771	1.4771	1.4771	1.4771	2.2096	2.2096	2.2096	2.2096	2.2096	2.2096	2.2096	2.2096
C2	1.4771		1.5215	2.7514	2.7514	1.0841	1.0841	2.2398	2.2398	3.5244	3.1055	3.1055	3.5244
C3	1.4771	1.5215		2.7514	2.7514	2.2398	2.2398	1.0841	1.0841	3.1055	3.5244	3.5244	3.1055
C4	1.4771	2.7514	2.7514		1.5215	3.5244	3.1055	3.1055	3.5244	1.0841	1.0841	2.2398	2.2398
C5	1.4771	2.7514	2.7514	1.5215		3.1055	3.5244	3.5244	3.1055	2.2398	2.2398	1.0841	1.0841
H6	2.2096	1.0841	2.2398	3.5244	3.1055		1.8256	3.1156	2.5247	4.3915	3.8310	3.1729	3.8310
H7	2.2096	1.0841	2.2398	3.1055	3.5244	1.8256		2.5247	3.1156	3.8310	3.1729	3.8310	4.3915
H8	2.2096	2.2398	1.0841	3.1055	3.5244	3.1156	2.5247		1.8256	3.1729	3.8310	4.3915	3.8310
H9	2.2096	2.2398	1.0841	3.5244	3.1055	2.5247	3.1156	1.8256		3.8310	4.3915	3.8310	3.1729
H10	2.2096	3.5244	3.1055	1.0841	2.2398	4.3915	3.8310	3.1729	3.8310		1.8256	3.1156	2.5247
H11	2.2096	3.1055	3.5244	1.0841	2.2398	3.8310	3.1729	3.8310	4.3915	1.8256		2.5247	3.1156
H12	2.2096	3.1055	3.5244	2.2398	1.0841	3.1729	3.8310	4.3915	3.8310	3.1156	2.5247		1.8256
H13	2.2096	3.5244	3.1055	2.2398	1.0841	3.8310	4.3915	3.8310	3.1729	2.5247	3.1156	1.8256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.001	C1	C2	H6	118.437
C1	C2	H7	118.437	C1	C3	C2	59.001
C1	C3	H8	118.437	C1	C3	H9	118.437
C1	C4	C5	59.001	C1	C4	H10	118.437
C1	C4	H11	118.437	C1	C5	C4	59.001
C1	C5	H12	118.437	C1	C5	H13	118.437
C2	C1	C3	61.998	C2	C1	C4	137.286
C2	C1	C5	137.286	C2	C3	H8	117.558
C2	C3	H9	117.558	C3	C1	C4	137.286
C3	C1	C5	137.286	C3	C2	H6	117.558
C3	C2	H7	117.558	C4	C1	C5	61.998
C4	C5	H12	117.558	C4	C5	H13	117.558
C5	C4	H10	117.558	C5	C4	H11	117.558
H6	C2	H7	114.698	H8	C3	H9	114.698
H10	C4	H11	114.698	H12	C5	H13	114.698

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: mPW1PW91/6-311G**

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	-0.151
2	C	-0.231
3	C	-0.231
4	C	-0.231
5	C	-0.231
6	H	0.134
7	H	0.134
8	H	0.134
9	H	0.134
10	H	0.134
11	H	0.134
12	H	0.134
13	H	0.134

<r²>	110.937
(<r²>)^1/2	10.533

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)