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	hartrees
Energy at 0K	-194.999994
Energy at 298.15K	-195.008458
Nuclear repulsion energy	169.401458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3066	3023	0.00
2	A₁	1471	1450	0.00
3	A₁	1075	1060	0.00
4	A₁	1029	1014	0.00
5	A₁	604	595	0.00
6	A₂	3138	3093	0.00
7	A₂	1144	1128	0.00
8	A₂	813	802	0.00
9	B₁	3137	3092	0.00
10	B₁	1156	1139	0.00
11	B₁	1002	987	0.00
12	B₁	282	278	0.00
13	B₂	3065	3022	41.22
14	B₂	1558	1536	0.98
15	B₂	1415	1394	0.41
16	B₂	982	968	11.38
17	B₂	906	893	15.08
18	E	3151	3106	24.72
18	E	3151	3106	24.72
19	E	3064	3020	25.61
19	E	3064	3020	25.61
20	E	1441	1420	0.45
20	E	1441	1420	0.45
21	E	1157	1140	2.19
21	E	1157	1140	2.19
22	E	1036	1021	2.78
22	E	1036	1021	2.78
23	E	880	867	3.44
23	E	880	867	3.44
24	E	772	761	0.43
24	E	772	761	0.43
25	E	294	289	0.34
25	E	294	289	0.34

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	0.921	1.276	1.583
H7	-0.921	1.276	1.583
H8	-0.921	-1.276	1.583
H9	0.921	-1.276	1.583
H10	-1.276	-0.921	-1.583
H11	-1.276	0.921	-1.583
H12	1.276	0.921	-1.583
H13	1.276	-0.921	-1.583

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4893	1.4893	1.4893	1.4893	2.2325	2.2325	2.2325	2.2325	2.2325	2.2325	2.2325	2.2325
C2	1.4893		1.5322	2.7745	2.7745	1.0962	1.0962	2.2612	2.2612	3.5577	3.1362	3.1362	3.5577
C3	1.4893	1.5322		2.7745	2.7745	2.2612	2.2612	1.0962	1.0962	3.1362	3.5577	3.5577	3.1362
C4	1.4893	2.7745	2.7745		1.5322	3.5577	3.1362	3.1362	3.5577	1.0962	1.0962	2.2612	2.2612
C5	1.4893	2.7745	2.7745	1.5322		3.1362	3.5577	3.5577	3.1362	2.2612	2.2612	1.0962	1.0962
H6	2.2325	1.0962	2.2612	3.5577	3.1362		1.8412	3.1474	2.5527	4.4365	3.8708	3.2067	3.8708
H7	2.2325	1.0962	2.2612	3.1362	3.5577	1.8412		2.5527	3.1474	3.8708	3.2067	3.8708	4.4365
H8	2.2325	2.2612	1.0962	3.1362	3.5577	3.1474	2.5527		1.8412	3.2067	3.8708	4.4365	3.8708
H9	2.2325	2.2612	1.0962	3.5577	3.1362	2.5527	3.1474	1.8412		3.8708	4.4365	3.8708	3.2067
H10	2.2325	3.5577	3.1362	1.0962	2.2612	4.4365	3.8708	3.2067	3.8708		1.8412	3.1474	2.5527
H11	2.2325	3.1362	3.5577	1.0962	2.2612	3.8708	3.2067	3.8708	4.4365	1.8412		2.5527	3.1474
H12	2.2325	3.1362	3.5577	2.2612	1.0962	3.2067	3.8708	4.4365	3.8708	3.1474	2.5527		1.8412
H13	2.2325	3.5577	3.1362	2.2612	1.0962	3.8708	4.4365	3.8708	3.2067	2.5527	3.1474	1.8412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.041	C1	C2	H6	118.627
C1	C2	H7	118.627	C1	C3	C2	59.041
C1	C3	H8	118.627	C1	C3	H9	118.627
C1	C4	C5	59.041	C1	C4	H10	118.627
C1	C4	H11	118.627	C1	C5	C4	59.041
C1	C5	H12	118.627	C1	C5	H13	118.627
C2	C1	C3	61.918	C2	C1	C4	137.338
C2	C1	C5	137.338	C2	C3	H8	117.738
C2	C3	H9	117.738	C3	C1	C4	137.338
C3	C1	C5	137.338	C3	C2	H6	117.738
C3	C2	H7	117.738	C4	C1	C5	61.918
C4	C5	H12	117.738	C4	C5	H13	117.738
C5	C4	H10	117.738	C5	C4	H11	117.738
H6	C2	H7	114.237	H8	C3	H9	114.237
H10	C4	H11	114.237	H12	C5	H13	114.237

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	0.109
2	C	-0.351
3	C	-0.351
4	C	-0.351
5	C	-0.351
6	H	0.162
7	H	0.162
8	H	0.162
9	H	0.162
10	H	0.162
11	H	0.162
12	H	0.162
13	H	0.162

<r²>	112.412
(<r²>)^1/2	10.602

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)