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	hartrees
Energy at 0K	-194.082304
Energy at 298.15K	-194.090896
Nuclear repulsion energy	170.139255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3041	0.00
2	A₁	1523	1457	0.00
3	A₁	1100	1052	0.00
4	A₁	1038	993	0.00
5	A₁	592	566	0.00
6	A₂	3258	3117	0.00
7	A₂	1182	1131	0.00
8	A₂	854	817	0.00
9	B₁	3258	3117	0.00
10	B₁	1194	1142	0.00
11	B₁	1040	995	0.00
12	B₁	299	286	0.00
13	B₂	3178	3041	23.55
14	B₂	1557	1489	0.40
15	B₂	1468	1404	1.28
16	B₂	1047	1002	35.70
17	B₂	883	845	17.17
18	E	3273	3132	12.86
18	E	3273	3132	12.86
19	E	3173	3036	13.81
19	E	3173	3036	13.81
20	E	1500	1435	3.13
20	E	1500	1435	3.13
21	E	1206	1154	4.13
21	E	1206	1154	4.13
22	E	1114	1065	5.17
22	E	1114	1065	5.17
23	E	890	851	3.79
23	E	890	851	3.79
24	E	805	770	0.75
24	E	805	770	0.75
25	E	282	270	0.76
25	E	282	270	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.769	1.271
C3	0.000	-0.769	1.271
C4	-0.769	0.000	-1.271
C5	0.769	0.000	-1.271
H6	0.917	1.265	1.566
H7	-0.917	1.265	1.566
H8	-0.917	-1.265	1.566
H9	0.917	-1.265	1.566
H10	-1.265	-0.917	-1.566
H11	-1.265	0.917	-1.566
H12	1.265	0.917	-1.566
H13	1.265	-0.917	-1.566

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4854	1.4854	1.4854	1.4854	2.2115	2.2115	2.2115	2.2115	2.2115	2.2115	2.2115	2.2115
C2	1.4854		1.5385	2.7645	2.7645	1.0830	1.0830	2.2503	2.2503	3.5336	3.1090	3.1090	3.5336
C3	1.4854	1.5385		2.7645	2.7645	2.2503	2.2503	1.0830	1.0830	3.1090	3.5336	3.5336	3.1090
C4	1.4854	2.7645	2.7645		1.5385	3.5336	3.1090	3.1090	3.5336	1.0830	1.0830	2.2503	2.2503
C5	1.4854	2.7645	2.7645	1.5385		3.1090	3.5336	3.5336	3.1090	2.2503	2.2503	1.0830	1.0830
H6	2.2115	1.0830	2.2503	3.5336	3.1090		1.8336	3.1239	2.5292	4.3956	3.8320	3.1697	3.8320
H7	2.2115	1.0830	2.2503	3.1090	3.5336	1.8336		2.5292	3.1239	3.8320	3.1697	3.8320	4.3956
H8	2.2115	2.2503	1.0830	3.1090	3.5336	3.1239	2.5292		1.8336	3.1697	3.8320	4.3956	3.8320
H9	2.2115	2.2503	1.0830	3.5336	3.1090	2.5292	3.1239	1.8336		3.8320	4.3956	3.8320	3.1697
H10	2.2115	3.5336	3.1090	1.0830	2.2503	4.3956	3.8320	3.1697	3.8320		1.8336	3.1239	2.5292
H11	2.2115	3.1090	3.5336	1.0830	2.2503	3.8320	3.1697	3.8320	4.3956	1.8336		2.5292	3.1239
H12	2.2115	3.1090	3.5336	2.2503	1.0830	3.1697	3.8320	4.3956	3.8320	3.1239	2.5292		1.8336
H13	2.2115	3.5336	3.1090	2.2503	1.0830	3.8320	4.3956	3.8320	3.1697	2.5292	3.1239	1.8336

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.811	C1	C2	H6	118.024
C1	C2	H7	118.024	C1	C3	C2	58.811
C1	C3	H8	118.024	C1	C3	H9	118.024
C1	C4	C5	58.811	C1	C4	H10	118.024
C1	C4	H11	118.024	C1	C5	C4	58.811
C1	C5	H12	118.024	C1	C5	H13	118.024
C2	C1	C3	62.378	C2	C1	C4	137.039
C2	C1	C5	137.039	C2	C3	H8	117.219
C2	C3	H9	117.219	C3	C1	C4	137.039
C3	C1	C5	137.039	C3	C2	H6	117.219
C3	C2	H7	117.219	C4	C1	C5	62.378
C4	C5	H12	117.219	C4	C5	H13	117.219
C5	C4	H10	117.219	C5	C4	H11	117.219
H6	C2	H7	115.673	H8	C3	H9	115.673
H10	C4	H11	115.673	H12	C5	H13	115.673

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: B1B95/3-21G

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	-0.174
2	C	-0.402
3	C	-0.402
4	C	-0.402
5	C	-0.402
6	H	0.223
7	H	0.223
8	H	0.223
9	H	0.223
10	H	0.223
11	H	0.223
12	H	0.223
13	H	0.223

<r²>	111.455
(<r²>)^1/2	10.557

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)