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	hartrees
Energy at 0K	-195.288402
Energy at 298.15K	-195.297024
Nuclear repulsion energy	170.384955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3120	3011	0.00
2	A₁	1496	1443	0.00
3	A₁	1090	1051	0.00
4	A₁	1056	1019	0.00
5	A₁	606	585	0.00
6	A₂	3193	3081	0.00
7	A₂	1173	1132	0.00
8	A₂	838	809	0.00
9	B₁	3192	3080	0.00
10	B₁	1183	1142	0.00
11	B₁	1028	992	0.00
12	B₁	292	282	0.00
13	B₂	3119	3010	38.87
14	B₂	1577	1522	1.00
15	B₂	1436	1385	0.44
16	B₂	1023	987	6.06
17	B₂	911	879	14.98
18	E	3206	3094	23.00
18	E	3206	3094	23.00
19	E	3116	3007	25.13
19	E	3116	3007	25.13
20	E	1467	1416	0.32
20	E	1467	1416	0.32
21	E	1182	1140	2.21
21	E	1182	1140	2.21
22	E	1082	1045	0.87
22	E	1082	1045	0.87
23	E	892	861	5.07
23	E	892	861	5.07
24	E	786	758	0.28
24	E	786	758	0.28
25	E	308	297	0.12
25	E	308	297	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.764	1.269
C3	0.000	-0.764	1.269
C4	-0.764	0.000	-1.269
C5	0.764	0.000	-1.269
H6	0.912	1.269	1.574
H7	-0.912	1.269	1.574
H8	-0.912	-1.269	1.574
H9	0.912	-1.269	1.574
H10	-1.269	-0.912	-1.574
H11	-1.269	0.912	-1.574
H12	1.269	0.912	-1.574
H13	1.269	-0.912	-1.574

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4815	1.4815	1.4815	1.4815	2.2177	2.2177	2.2177	2.2177	2.2177	2.2177	2.2177	2.2177
C2	1.4815		1.5277	2.7590	2.7590	1.0860	1.0860	2.2487	2.2487	3.5357	3.1168	3.1168	3.5357
C3	1.4815	1.5277		2.7590	2.7590	2.2487	2.2487	1.0860	1.0860	3.1168	3.5357	3.5357	3.1168
C4	1.4815	2.7590	2.7590		1.5277	3.5357	3.1168	3.1168	3.5357	1.0860	1.0860	2.2487	2.2487
C5	1.4815	2.7590	2.7590	1.5277		3.1168	3.5357	3.5357	3.1168	2.2487	2.2487	1.0860	1.0860
H6	2.2177	1.0860	2.2487	3.5357	3.1168		1.8240	3.1253	2.5378	4.4066	3.8457	3.1875	3.8457
H7	2.2177	1.0860	2.2487	3.1168	3.5357	1.8240		2.5378	3.1253	3.8457	3.1875	3.8457	4.4066
H8	2.2177	2.2487	1.0860	3.1168	3.5357	3.1253	2.5378		1.8240	3.1875	3.8457	4.4066	3.8457
H9	2.2177	2.2487	1.0860	3.5357	3.1168	2.5378	3.1253	1.8240		3.8457	4.4066	3.8457	3.1875
H10	2.2177	3.5357	3.1168	1.0860	2.2487	4.4066	3.8457	3.1875	3.8457		1.8240	3.1253	2.5378
H11	2.2177	3.1168	3.5357	1.0860	2.2487	3.8457	3.1875	3.8457	4.4066	1.8240		2.5378	3.1253
H12	2.2177	3.1168	3.5357	2.2487	1.0860	3.1875	3.8457	4.4066	3.8457	3.1253	2.5378		1.8240
H13	2.2177	3.5357	3.1168	2.2487	1.0860	3.8457	4.4066	3.8457	3.1875	2.5378	3.1253	1.8240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.961	C1	C2	H6	118.676
C1	C2	H7	118.676	C1	C3	C2	58.961
C1	C3	H8	118.676	C1	C3	H9	118.676
C1	C4	C5	58.961	C1	C4	H10	118.676
C1	C4	H11	118.676	C1	C5	C4	58.961
C1	C5	H12	118.676	C1	C5	H13	118.676
C2	C1	C3	62.077	C2	C1	C4	137.235
C2	C1	C5	137.235	C2	C3	H8	117.712
C2	C3	H9	117.712	C3	C1	C4	137.235
C3	C1	C5	137.235	C3	C2	H6	117.712
C3	C2	H7	117.712	C4	C1	C5	62.077
C4	C5	H12	117.712	C4	C5	H13	117.712
C5	C4	H10	117.712	C5	C4	H11	117.712
H6	C2	H7	114.234	H8	C3	H9	114.234
H10	C4	H11	114.234	H12	C5	H13	114.234

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: B3LYP/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	0.382
2	C	-0.318
3	C	-0.318
4	C	-0.318
5	C	-0.318
6	H	0.111
7	H	0.111
8	H	0.111
9	H	0.111
10	H	0.111
11	H	0.111
12	H	0.111
13	H	0.111

<r²>	111.429
(<r²>)^1/2	10.556

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)