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	hartrees
Energy at 0K	-195.117324
Energy at 298.15K	-195.126002
HF Energy	-195.117324
Nuclear repulsion energy	171.281352

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3137	3015	0.00
2	A₁	1491	1433	0.00
3	A₁	1101	1059	0.00
4	A₁	1059	1018	0.00
5	A₁	621	597	0.00
6	A₂	3212	3087	0.00
7	A₂	1173	1128	0.00
8	A₂	839	806	0.00
9	B₁	3210	3086	0.00
10	B₁	1183	1137	0.00
11	B₁	1026	987	0.00
12	B₁	296	284	0.00
13	B₂	3136	3014	35.25
14	B₂	1605	1543	0.62
15	B₂	1435	1379	0.01
16	B₂	1015	975	12.89
17	B₂	936	899	22.32
18	E	3224	3099	18.66
18	E	3224	3099	18.66
19	E	3133	3011	24.33
19	E	3133	3011	24.33
20	E	1459	1402	2.08
20	E	1459	1402	2.08
21	E	1190	1143	2.12
21	E	1190	1143	2.12
22	E	1082	1039	1.42
22	E	1082	1039	1.42
23	E	906	871	5.66
23	E	906	871	5.66
24	E	790	759	0.60
24	E	790	759	0.60
25	E	309	297	0.24
25	E	309	297	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.759	1.263
C3	0.000	-0.759	1.263
C4	-0.759	0.000	-1.263
C5	0.759	0.000	-1.263
H6	0.912	1.260	1.564
H7	-0.912	1.260	1.564
H8	-0.912	-1.260	1.564
H9	0.912	-1.260	1.564
H10	-1.260	-0.912	-1.564
H11	-1.260	0.912	-1.564
H12	1.260	0.912	-1.564
H13	1.260	-0.912	-1.564

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4732	1.4732	1.4732	1.4732	2.2059	2.2059	2.2059	2.2059	2.2059	2.2059	2.2059	2.2059
C2	1.4732		1.5180	2.7438	2.7438	1.0832	1.0832	2.2357	2.2357	3.5171	3.0987	3.0987	3.5171
C3	1.4732	1.5180		2.7438	2.7438	2.2357	2.2357	1.0832	1.0832	3.0987	3.5171	3.5171	3.0987
C4	1.4732	2.7438	2.7438		1.5180	3.5171	3.0987	3.0987	3.5171	1.0832	1.0832	2.2357	2.2357
C5	1.4732	2.7438	2.7438	1.5180		3.0987	3.5171	3.5171	3.0987	2.2357	2.2357	1.0832	1.0832
H6	2.2059	1.0832	2.2357	3.5171	3.0987		1.8237	3.1105	2.5199	4.3842	3.8243	3.1671	3.8243
H7	2.2059	1.0832	2.2357	3.0987	3.5171	1.8237		2.5199	3.1105	3.8243	3.1671	3.8243	4.3842
H8	2.2059	2.2357	1.0832	3.0987	3.5171	3.1105	2.5199		1.8237	3.1671	3.8243	4.3842	3.8243
H9	2.2059	2.2357	1.0832	3.5171	3.0987	2.5199	3.1105	1.8237		3.8243	4.3842	3.8243	3.1671
H10	2.2059	3.5171	3.0987	1.0832	2.2357	4.3842	3.8243	3.1671	3.8243		1.8237	3.1105	2.5199
H11	2.2059	3.0987	3.5171	1.0832	2.2357	3.8243	3.1671	3.8243	4.3842	1.8237		2.5199	3.1105
H12	2.2059	3.0987	3.5171	2.2357	1.0832	3.1671	3.8243	4.3842	3.8243	3.1105	2.5199		1.8237
H13	2.2059	3.5171	3.0987	2.2357	1.0832	3.8243	4.3842	3.8243	3.1671	2.5199	3.1105	1.8237

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.988	C1	C2	H6	118.487
C1	C2	H7	118.487	C1	C3	C2	58.988
C1	C3	H8	118.487	C1	C3	H9	118.487
C1	C4	C5	58.988	C1	C4	H10	118.487
C1	C4	H11	118.487	C1	C5	C4	58.988
C1	C5	H12	118.487	C1	C5	H13	118.487
C2	C1	C3	62.024	C2	C1	C4	137.269
C2	C1	C5	137.269	C2	C3	H8	117.545
C2	C3	H9	117.545	C3	C1	C4	137.269
C3	C1	C5	137.269	C3	C2	H6	117.545
C3	C2	H7	117.545	C4	C1	C5	62.024
C4	C5	H12	117.545	C4	C5	H13	117.545
C5	C4	H10	117.545	C5	C4	H11	117.545
H6	C2	H7	114.655	H8	C3	H9	114.655
H10	C4	H11	114.655	H12	C5	H13	114.655

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: HSEh1PBE/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	0.050
2	C	-0.216
3	C	-0.216
4	C	-0.216
5	C	-0.216
6	H	0.102
7	H	0.102
8	H	0.102
9	H	0.102
10	H	0.102
11	H	0.102
12	H	0.102
13	H	0.102

<r²>	110.621
(<r²>)^1/2	10.518

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)