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	hartrees
Energy at 0K	-195.021185
Energy at 298.15K	-195.029853
HF Energy	-194.807796
Nuclear repulsion energy	170.336491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3167	3006	0.00
2	A₁	1542	1463	0.00
3	A₁	1113	1057	0.00
4	A₁	1078	1023	0.00
5	A₁	615	584	0.00
6	A₂	3242	3077	0.00
7	A₂	1199	1138	0.00
8	A₂	858	814	0.00
9	B₁	3241	3076	0.00
10	B₁	1210	1148	0.00
11	B₁	1050	996	0.00
12	B₁	297	282	0.00
13	B₂	3167	3006	35.60
14	B₂	1619	1537	2.01
15	B₂	1474	1399	0.14
16	B₂	1045	992	8.80
17	B₂	925	878	18.47
18	E	3254	3088	25.04
18	E	3254	3088	25.04
19	E	3164	3003	23.38
19	E	3164	3003	23.38
20	E	1509	1433	0.23
20	E	1509	1433	0.23
21	E	1210	1149	2.31
21	E	1210	1149	2.31
22	E	1100	1044	1.84
22	E	1100	1044	1.84
23	E	910	864	4.85
23	E	910	864	4.85
24	E	805	764	0.29
24	E	805	764	0.29
25	E	309	293	0.25
25	E	309	293	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.764	1.270
C3	0.000	-0.764	1.270
C4	-0.764	0.000	-1.270
C5	0.764	0.000	-1.270
H6	0.913	1.268	1.574
H7	-0.913	1.268	1.574
H8	-0.913	-1.268	1.574
H9	0.913	-1.268	1.574
H10	-1.268	-0.913	-1.574
H11	-1.268	0.913	-1.574
H12	1.268	0.913	-1.574
H13	1.268	-0.913	-1.574

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4823	1.4823	1.4823	1.4823	2.2177	2.2177	2.2177	2.2177	2.2177	2.2177	2.2177	2.2177
C2	1.4823		1.5274	2.7609	2.7609	1.0861	1.0861	2.2480	2.2480	3.5367	3.1177	3.1177	3.5367
C3	1.4823	1.5274		2.7609	2.7609	2.2480	2.2480	1.0861	1.0861	3.1177	3.5367	3.5367	3.1177
C4	1.4823	2.7609	2.7609		1.5274	3.5367	3.1177	3.1177	3.5367	1.0861	1.0861	2.2480	2.2480
C5	1.4823	2.7609	2.7609	1.5274		3.1177	3.5367	3.5367	3.1177	2.2480	2.2480	1.0861	1.0861
H6	2.2177	1.0861	2.2480	3.5367	3.1177		1.8256	3.1249	2.5361	4.4068	3.8457	3.1874	3.8457
H7	2.2177	1.0861	2.2480	3.1177	3.5367	1.8256		2.5361	3.1249	3.8457	3.1874	3.8457	4.4068
H8	2.2177	2.2480	1.0861	3.1177	3.5367	3.1249	2.5361		1.8256	3.1874	3.8457	4.4068	3.8457
H9	2.2177	2.2480	1.0861	3.5367	3.1177	2.5361	3.1249	1.8256		3.8457	4.4068	3.8457	3.1874
H10	2.2177	3.5367	3.1177	1.0861	2.2480	4.4068	3.8457	3.1874	3.8457		1.8256	3.1249	2.5361
H11	2.2177	3.1177	3.5367	1.0861	2.2480	3.8457	3.1874	3.8457	4.4068	1.8256		2.5361	3.1249
H12	2.2177	3.1177	3.5367	2.2480	1.0861	3.1874	3.8457	4.4068	3.8457	3.1249	2.5361		1.8256
H13	2.2177	3.5367	3.1177	2.2480	1.0861	3.8457	4.4068	3.8457	3.1874	2.5361	3.1249	1.8256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.988	C1	C2	H6	118.596
C1	C2	H7	118.596	C1	C3	C2	58.988
C1	C3	H8	118.596	C1	C3	H9	118.596
C1	C4	C5	58.988	C1	C4	H10	118.596
C1	C4	H11	118.596	C1	C5	C4	58.988
C1	C5	H12	118.596	C1	C5	H13	118.596
C2	C1	C3	62.024	C2	C1	C4	137.270
C2	C1	C5	137.270	C2	C3	H8	117.670
C2	C3	H9	117.670	C3	C1	C4	137.270
C3	C1	C5	137.270	C3	C2	H6	117.670
C3	C2	H7	117.670	C4	C1	C5	62.024
C4	C5	H12	117.670	C4	C5	H13	117.670
C5	C4	H10	117.670	C5	C4	H11	117.670
H6	C2	H7	114.375	H8	C3	H9	114.375
H10	C4	H11	114.375	H12	C5	H13	114.375

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: B2PLYP/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	0.089
2	C	-0.348
3	C	-0.348
4	C	-0.348
5	C	-0.348
6	H	0.163
7	H	0.163
8	H	0.163
9	H	0.163
10	H	0.163
11	H	0.163
12	H	0.163
13	H	0.163

<r²>	111.534
(<r²>)^1/2	10.561

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)