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	hartrees
Energy at 0K	-195.075060
Energy at 298.15K	-195.083542
HF Energy	-195.075060
Nuclear repulsion energy	170.060644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3052	3015	0.00
2	A₁	1442	1424	0.00
3	A₁	1057	1044	0.00
4	A₁	1018	1006	0.00
5	A₁	597	590	0.00
6	A₂	3125	3087	0.00
7	A₂	1131	1118	0.00
8	A₂	811	801	0.00
9	B₁	3124	3086	0.00
10	B₁	1141	1127	0.00
11	B₁	991	979	0.00
12	B₁	285	282	0.00
13	B₂	3051	3014	39.35
14	B₂	1536	1518	0.40
15	B₂	1389	1372	0.04
16	B₂	972	960	15.85
17	B₂	893	882	16.10
18	E	3138	3100	19.70
18	E	3138	3100	19.70
19	E	3049	3012	26.38
19	E	3049	3012	26.38
20	E	1413	1396	1.75
20	E	1413	1396	1.75
21	E	1143	1129	1.52
21	E	1143	1129	1.52
22	E	1034	1021	1.70
22	E	1034	1021	1.70
23	E	872	861	4.76
23	E	872	861	4.76
24	E	764	755	0.61
24	E	764	755	0.61
25	E	298	294	0.24
25	E	298	294	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.764	1.271
C3	0.000	-0.764	1.271
C4	-0.764	0.000	-1.271
C5	0.764	0.000	-1.271
H6	0.917	1.269	1.575
H7	-0.917	1.269	1.575
H8	-0.917	-1.269	1.575
H9	0.917	-1.269	1.575
H10	-1.269	-0.917	-1.575
H11	-1.269	0.917	-1.575
H12	1.269	0.917	-1.575
H13	1.269	-0.917	-1.575

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4823	1.4823	1.4823	1.4823	2.2212	2.2212	2.2212	2.2212	2.2212	2.2212	2.2212	2.2212
C2	1.4823		1.5272	2.7610	2.7610	1.0908	1.0908	2.2510	2.2510	3.5403	3.1198	3.1198	3.5403
C3	1.4823	1.5272		2.7610	2.7610	2.2510	2.2510	1.0908	1.0908	3.1198	3.5403	3.5403	3.1198
C4	1.4823	2.7610	2.7610		1.5272	3.5403	3.1198	3.1198	3.5403	1.0908	1.0908	2.2510	2.2510
C5	1.4823	2.7610	2.7610	1.5272		3.1198	3.5403	3.5403	3.1198	2.2510	2.2510	1.0908	1.0908
H6	2.2212	1.0908	2.2510	3.5403	3.1198		1.8342	3.1321	2.5389	4.4143	3.8509	3.1894	3.8509
H7	2.2212	1.0908	2.2510	3.1198	3.5403	1.8342		2.5389	3.1321	3.8509	3.1894	3.8509	4.4143
H8	2.2212	2.2510	1.0908	3.1198	3.5403	3.1321	2.5389		1.8342	3.1894	3.8509	4.4143	3.8509
H9	2.2212	2.2510	1.0908	3.5403	3.1198	2.5389	3.1321	1.8342		3.8509	4.4143	3.8509	3.1894
H10	2.2212	3.5403	3.1198	1.0908	2.2510	4.4143	3.8509	3.1894	3.8509		1.8342	3.1321	2.5389
H11	2.2212	3.1198	3.5403	1.0908	2.2510	3.8509	3.1894	3.8509	4.4143	1.8342		2.5389	3.1321
H12	2.2212	3.1198	3.5403	2.2510	1.0908	3.1894	3.8509	4.4143	3.8509	3.1321	2.5389		1.8342
H13	2.2212	3.5403	3.1198	2.2510	1.0908	3.8509	4.4143	3.8509	3.1894	2.5389	3.1321	1.8342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.994	C1	C2	H6	118.572
C1	C2	H7	118.572	C1	C3	C2	58.994
C1	C3	H8	118.572	C1	C3	H9	118.572
C1	C4	C5	58.994	C1	C4	H10	118.572
C1	C4	H11	118.572	C1	C5	C4	58.994
C1	C5	H12	118.572	C1	C5	H13	118.572
C2	C1	C3	62.012	C2	C1	C4	137.277
C2	C1	C5	137.277	C2	C3	H8	117.630
C2	C3	H9	117.630	C3	C1	C4	137.277
C3	C1	C5	137.277	C3	C2	H6	117.630
C3	C2	H7	117.630	C4	C1	C5	62.012
C4	C5	H12	117.630	C4	C5	H13	117.630
C5	C4	H10	117.630	C5	C4	H11	117.630
H6	C2	H7	114.447	H8	C3	H9	114.447
H10	C4	H11	114.447	H12	C5	H13	114.447

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: PBEPBE/Def2TZVPP

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	0.003
2	C	-0.134
3	C	-0.134
4	C	-0.134
5	C	-0.134
6	H	0.066
7	H	0.066
8	H	0.066
9	H	0.066
10	H	0.066
11	H	0.066
12	H	0.066
13	H	0.066

<r²>	112.170
(<r²>)^1/2	10.591

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)