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	hartrees
Energy at 0K	-195.273929
Energy at 298.15K	-195.282589
Nuclear repulsion energy	171.035282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3124	3004	0.00
2	A₁	1489	1432	0.00
3	A₁	1091	1049	0.00
4	A₁	1055	1015	0.00
5	A₁	614	591	0.00
6	A₂	3198	3075	0.00
7	A₂	1170	1125	0.00
8	A₂	838	806	0.00
9	B₁	3197	3074	0.00
10	B₁	1179	1134	0.00
11	B₁	1024	985	0.00
12	B₁	294	283	0.00
13	B₂	3124	3004	36.96
14	B₂	1589	1528	0.65
15	B₂	1431	1376	0.00
16	B₂	1012	974	12.74
17	B₂	923	887	21.37
18	E	3211	3088	19.77
18	E	3211	3088	19.77
19	E	3121	3001	25.19
19	E	3121	3001	25.19
20	E	1458	1402	1.76
20	E	1458	1402	1.76
21	E	1183	1137	2.13
21	E	1183	1137	2.13
22	E	1078	1036	1.40
22	E	1078	1036	1.40
23	E	898	863	5.70
23	E	898	863	5.70
24	E	788	758	0.62
24	E	788	758	0.62
25	E	310	298	0.26
25	E	310	298	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.760	1.265
C3	0.000	-0.760	1.265
C4	-0.760	0.000	-1.265
C5	0.760	0.000	-1.265
H6	0.912	1.262	1.567
H7	-0.912	1.262	1.567
H8	-0.912	-1.262	1.567
H9	0.912	-1.262	1.567
H10	-1.262	-0.912	-1.567
H11	-1.262	0.912	-1.567
H12	1.262	0.912	-1.567
H13	1.262	-0.912	-1.567

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4758	1.4758	1.4758	1.4758	2.2087	2.2087	2.2087	2.2087	2.2087	2.2087	2.2087	2.2087
C2	1.4758		1.5206	2.7487	2.7487	1.0834	1.0834	2.2384	2.2384	3.5223	3.1039	3.1039	3.5223
C3	1.4758	1.5206		2.7487	2.7487	2.2384	2.2384	1.0834	1.0834	3.1039	3.5223	3.5223	3.1039
C4	1.4758	2.7487	2.7487		1.5206	3.5223	3.1039	3.1039	3.5223	1.0834	1.0834	2.2384	2.2384
C5	1.4758	2.7487	2.7487	1.5206		3.1039	3.5223	3.5223	3.1039	2.2384	2.2384	1.0834	1.0834
H6	2.2087	1.0834	2.2384	3.5223	3.1039		1.8234	3.1131	2.5232	4.3897	3.8299	3.1729	3.8299
H7	2.2087	1.0834	2.2384	3.1039	3.5223	1.8234		2.5232	3.1131	3.8299	3.1729	3.8299	4.3897
H8	2.2087	2.2384	1.0834	3.1039	3.5223	3.1131	2.5232		1.8234	3.1729	3.8299	4.3897	3.8299
H9	2.2087	2.2384	1.0834	3.5223	3.1039	2.5232	3.1131	1.8234		3.8299	4.3897	3.8299	3.1729
H10	2.2087	3.5223	3.1039	1.0834	2.2384	4.3897	3.8299	3.1729	3.8299		1.8234	3.1131	2.5232
H11	2.2087	3.1039	3.5223	1.0834	2.2384	3.8299	3.1729	3.8299	4.3897	1.8234		2.5232	3.1131
H12	2.2087	3.1039	3.5223	2.2384	1.0834	3.1729	3.8299	4.3897	3.8299	3.1131	2.5232		1.8234
H13	2.2087	3.5223	3.1039	2.2384	1.0834	3.8299	4.3897	3.8299	3.1729	2.5232	3.1131	1.8234

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.990	C1	C2	H6	118.519
C1	C2	H7	118.519	C1	C3	C2	58.990
C1	C3	H8	118.519	C1	C3	H9	118.519
C1	C4	C5	58.990	C1	C4	H10	118.519
C1	C4	H11	118.519	C1	C5	C4	58.990
C1	C5	H12	118.519	C1	C5	H13	118.519
C2	C1	C3	62.020	C2	C1	C4	137.272
C2	C1	C5	137.272	C2	C3	H8	117.563
C2	C3	H9	117.563	C3	C1	C4	137.272
C3	C1	C5	137.272	C3	C2	H6	117.563
C3	C2	H7	117.563	C4	C1	C5	62.020
C4	C5	H12	117.563	C4	C5	H13	117.563
C5	C4	H10	117.563	C5	C4	H11	117.563
H6	C2	H7	114.593	H8	C3	H9	114.593
H10	C4	H11	114.593	H12	C5	H13	114.593

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: B3PW91/cc-pVTZ

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	0.056
2	C	-0.209
3	C	-0.209
4	C	-0.209
5	C	-0.209
6	H	0.097
7	H	0.097
8	H	0.097
9	H	0.097
10	H	0.097
11	H	0.097
12	H	0.097
13	H	0.097

<r²>	110.853
(<r²>)^1/2	10.529

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)