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	hartrees
Energy at 0K	-195.277426
Energy at 298.15K	-195.286002
Nuclear repulsion energy	169.677248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3110	3017	0.00
2	A₁	1468	1424	0.00
3	A₁	1080	1048	0.00
4	A₁	1046	1015	0.00
5	A₁	603	584	0.00
6	A₂	3190	3094	0.00
7	A₂	1156	1122	0.00
8	A₂	823	799	0.00
9	B₁	3189	3093	0.00
10	B₁	1167	1132	0.00
11	B₁	1009	979	0.00
12	B₁	289	281	0.00
13	B₂	3109	3016	35.79
14	B₂	1582	1534	0.77
15	B₂	1410	1367	0.08
16	B₂	1004	974	7.87
17	B₂	904	877	17.61
18	E	3203	3107	22.94
18	E	3203	3107	22.94
19	E	3105	3012	23.91
19	E	3105	3012	23.91
20	E	1433	1390	0.79
20	E	1433	1390	0.79
21	E	1169	1134	2.24
21	E	1169	1134	2.24
22	E	1063	1031	0.83
22	E	1063	1031	0.83
23	E	886	860	4.68
23	E	886	860	4.68
24	E	781	757	0.46
24	E	781	757	0.46
25	E	301	292	0.14
25	E	301	292	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.766	1.274
C3	0.000	-0.766	1.274
C4	-0.766	0.000	-1.274
C5	0.766	0.000	-1.274
H6	0.921	1.273	1.578
H7	-0.921	1.273	1.578
H8	-0.921	-1.273	1.578
H9	0.921	-1.273	1.578
H10	-1.273	-0.921	-1.578
H11	-1.273	0.921	-1.578
H12	1.273	0.921	-1.578
H13	1.273	-0.921	-1.578

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4868	1.4868	1.4868	1.4868	2.2266	2.2266	2.2266	2.2266	2.2266	2.2266	2.2266	2.2266
C2	1.4868		1.5325	2.7691	2.7691	1.0941	1.0941	2.2579	2.2579	3.5497	3.1269	3.1269	3.5497
C3	1.4868	1.5325		2.7691	2.7691	2.2579	2.2579	1.0941	1.0941	3.1269	3.5497	3.5497	3.1269
C4	1.4868	2.7691	2.7691		1.5325	3.5497	3.1269	3.1269	3.5497	1.0941	1.0941	2.2579	2.2579
C5	1.4868	2.7691	2.7691	1.5325		3.1269	3.5497	3.5497	3.1269	2.2579	2.2579	1.0941	1.0941
H6	2.2266	1.0941	2.2579	3.5497	3.1269		1.8418	3.1421	2.5457	4.4253	3.8593	3.1946	3.8593
H7	2.2266	1.0941	2.2579	3.1269	3.5497	1.8418		2.5457	3.1421	3.8593	3.1946	3.8593	4.4253
H8	2.2266	2.2579	1.0941	3.1269	3.5497	3.1421	2.5457		1.8418	3.1946	3.8593	4.4253	3.8593
H9	2.2266	2.2579	1.0941	3.5497	3.1269	2.5457	3.1421	1.8418		3.8593	4.4253	3.8593	3.1946
H10	2.2266	3.5497	3.1269	1.0941	2.2579	4.4253	3.8593	3.1946	3.8593		1.8418	3.1421	2.5457
H11	2.2266	3.1269	3.5497	1.0941	2.2579	3.8593	3.1946	3.8593	4.4253	1.8418		2.5457	3.1421
H12	2.2266	3.1269	3.5497	2.2579	1.0941	3.1946	3.8593	4.4253	3.8593	3.1421	2.5457		1.8418
H13	2.2266	3.5497	3.1269	2.2579	1.0941	3.8593	4.4253	3.8593	3.1946	2.5457	3.1421	1.8418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.978	C1	C2	H6	118.457
C1	C2	H7	118.457	C1	C3	C2	58.978
C1	C3	H8	118.457	C1	C3	H9	118.457
C1	C4	C5	58.978	C1	C4	H10	118.457
C1	C4	H11	118.457	C1	C5	C4	58.978
C1	C5	H12	118.457	C1	C5	H13	118.457
C2	C1	C3	62.043	C2	C1	C4	137.257
C2	C1	C5	137.257	C2	C3	H8	117.584
C2	C3	H9	117.584	C3	C1	C4	137.257
C3	C1	C5	137.257	C3	C2	H6	117.584
C3	C2	H7	117.584	C4	C1	C5	62.043
C4	C5	H12	117.584	C4	C5	H13	117.584
C5	C4	H10	117.584	C5	C4	H11	117.584
H6	C2	H7	114.651	H8	C3	H9	114.651
H10	C4	H11	114.651	H12	C5	H13	114.651

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: B3LYP/cc-pVDZ

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	-0.156
2	C	-0.001
3	C	-0.001
4	C	-0.001
5	C	-0.001
6	H	0.020
7	H	0.020
8	H	0.020
9	H	0.020
10	H	0.020
11	H	0.020
12	H	0.020
13	H	0.020

<r²>	112.416
(<r²>)^1/2	10.603

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)