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	hartrees
Energy at 0K	-195.339563
Energy at 298.15K	-195.348198
Nuclear repulsion energy	170.719339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3108	3006	0.00
2	A₁	1498	1448	0.00
3	A₁	1075	1040	0.00
4	A₁	1054	1019	0.00
5	A₁	599	579	0.00
6	A₂	3178	3073	0.00
7	A₂	1171	1133	0.00
8	A₂	845	818	0.00
9	B₁	3176	3072	0.00
10	B₁	1181	1142	0.00
11	B₁	1027	994	0.00
12	B₁	295	286	0.00
13	B₂	3108	3005	38.32
14	B₂	1569	1517	0.77
15	B₂	1435	1388	0.02
16	B₂	1018	984	14.02
17	B₂	893	864	19.65
18	E	3191	3085	22.63
18	E	3191	3085	22.63
19	E	3105	3002	27.07
19	E	3105	3002	27.07
20	E	1469	1421	1.53
20	E	1469	1421	1.53
21	E	1180	1141	1.49
21	E	1180	1141	1.49
22	E	1084	1048	1.20
22	E	1084	1048	1.20
23	E	887	857	6.01
23	E	887	857	6.01
24	E	790	764	0.74
24	E	790	764	0.74
25	E	309	299	0.19
25	E	309	299	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.763	1.266
C3	0.000	-0.763	1.266
C4	-0.763	0.000	-1.266
C5	0.763	0.000	-1.266
H6	0.910	1.266	1.570
H7	-0.910	1.266	1.570
H8	-0.910	-1.266	1.570
H9	0.910	-1.266	1.570
H10	-1.266	-0.910	-1.570
H11	-1.266	0.910	-1.570
H12	1.266	0.910	-1.570
H13	1.266	-0.910	-1.570

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4788	1.4788	1.4788	1.4788	2.2122	2.2122	2.2122	2.2122	2.2122	2.2122	2.2122	2.2122
C2	1.4788		1.5268	2.7534	2.7534	1.0827	1.0827	2.2444	2.2444	3.5278	3.1091	3.1091	3.5278
C3	1.4788	1.5268		2.7534	2.7534	2.2444	2.2444	1.0827	1.0827	3.1091	3.5278	3.5278	3.1091
C4	1.4788	2.7534	2.7534		1.5268	3.5278	3.1091	3.1091	3.5278	1.0827	1.0827	2.2444	2.2444
C5	1.4788	2.7534	2.7534	1.5268		3.1091	3.5278	3.5278	3.1091	2.2444	2.2444	1.0827	1.0827
H6	2.2122	1.0827	2.2444	3.5278	3.1091		1.8199	3.1177	2.5314	4.3956	3.8359	3.1792	3.8359
H7	2.2122	1.0827	2.2444	3.1091	3.5278	1.8199		2.5314	3.1177	3.8359	3.1792	3.8359	4.3956
H8	2.2122	2.2444	1.0827	3.1091	3.5278	3.1177	2.5314		1.8199	3.1792	3.8359	4.3956	3.8359
H9	2.2122	2.2444	1.0827	3.5278	3.1091	2.5314	3.1177	1.8199		3.8359	4.3956	3.8359	3.1792
H10	2.2122	3.5278	3.1091	1.0827	2.2444	4.3956	3.8359	3.1792	3.8359		1.8199	3.1177	2.5314
H11	2.2122	3.1091	3.5278	1.0827	2.2444	3.8359	3.1792	3.8359	4.3956	1.8199		2.5314	3.1177
H12	2.2122	3.1091	3.5278	2.2444	1.0827	3.1792	3.8359	4.3956	3.8359	3.1177	2.5314		1.8199
H13	2.2122	3.5278	3.1091	2.2444	1.0827	3.8359	4.3956	3.8359	3.1792	2.5314	3.1177	1.8199

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.918	C1	C2	H6	118.639
C1	C2	H7	118.639	C1	C3	C2	58.918
C1	C3	H8	118.639	C1	C3	H9	118.639
C1	C4	C5	58.918	C1	C4	H10	118.639
C1	C4	H11	118.639	C1	C5	C4	58.918
C1	C5	H12	118.639	C1	C5	H13	118.639
C2	C1	C3	62.163	C2	C1	C4	137.179
C2	C1	C5	137.179	C2	C3	H8	117.641
C2	C3	H9	117.641	C3	C1	C4	137.179
C3	C1	C5	137.179	C3	C2	H6	117.641
C3	C2	H7	117.641	C4	C1	C5	62.163
C4	C5	H12	117.641	C4	C5	H13	117.641
C5	C4	H10	117.641	C5	C4	H11	117.641
H6	C2	H7	114.379	H8	C3	H9	114.379
H10	C4	H11	114.379	H12	C5	H13	114.379

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.622
2	C	-0.455
3	C	-0.455
4	C	-0.455
5	C	-0.455
6	H	0.150
7	H	0.150
8	H	0.150
9	H	0.150
10	H	0.150
11	H	0.150
12	H	0.150
13	H	0.150

<r²>	111.526
(<r²>)^1/2	10.561

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)