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	hartrees
Energy at 0K	-195.117283
Energy at 298.15K	-195.126023
Nuclear repulsion energy	170.192785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3170	3023	0.00
2	A₁	1529	1458	0.00
3	A₁	1124	1072	0.00
4	A₁	1089	1038	0.00
5	A₁	619	591	0.00
6	A₂	3248	3098	0.00
7	A₂	1193	1138	0.00
8	A₂	869	829	0.00
9	B₁	3248	3097	0.00
10	B₁	1205	1149	0.00
11	B₁	1047	998	0.00
12	B₁	299	285	0.00
13	B₂	3170	3024	33.03
14	B₂	1618	1544	0.53
15	B₂	1483	1414	0.42
16	B₂	1065	1016	22.64
17	B₂	933	890	23.41
18	E	3263	3112	25.90
18	E	3263	3112	25.90
19	E	3164	3018	20.75
19	E	3164	3018	20.75
20	E	1505	1436	2.03
20	E	1505	1436	2.03
21	E	1214	1158	4.64
21	E	1214	1158	4.64
22	E	1133	1080	3.58
22	E	1133	1080	3.58
23	E	911	868	4.60
23	E	911	868	4.60
24	E	812	775	0.72
24	E	812	775	0.72
25	E	319	304	0.54
25	E	319	304	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.765	1.272
C3	0.000	-0.765	1.272
C4	-0.765	0.000	-1.272
C5	0.765	0.000	-1.272
H6	0.910	1.271	1.575
H7	-0.910	1.271	1.575
H8	-0.910	-1.271	1.575
H9	0.910	-1.271	1.575
H10	-1.271	-0.910	-1.575
H11	-1.271	0.910	-1.575
H12	1.271	0.910	-1.575
H13	1.271	-0.910	-1.575

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4844	1.4844	1.4844	1.4844	2.2193	2.2193	2.2193	2.2193	2.2193	2.2193	2.2193	2.2193
C2	1.4844		1.5293	2.7647	2.7647	1.0845	1.0845	2.2505	2.2505	3.5395	3.1218	3.1218	3.5395
C3	1.4844	1.5293		2.7647	2.7647	2.2505	2.2505	1.0845	1.0845	3.1218	3.5395	3.5395	3.1218
C4	1.4844	2.7647	2.7647		1.5293	3.5395	3.1218	3.1218	3.5395	1.0845	1.0845	2.2505	2.2505
C5	1.4844	2.7647	2.7647	1.5293		3.1218	3.5395	3.5395	3.1218	2.2505	2.2505	1.0845	1.0845
H6	2.2193	1.0845	2.2505	3.5395	3.1218		1.8196	3.1266	2.5425	4.4091	3.8488	3.1917	3.8488
H7	2.2193	1.0845	2.2505	3.1218	3.5395	1.8196		2.5425	3.1266	3.8488	3.1917	3.8488	4.4091
H8	2.2193	2.2505	1.0845	3.1218	3.5395	3.1266	2.5425		1.8196	3.1917	3.8488	4.4091	3.8488
H9	2.2193	2.2505	1.0845	3.5395	3.1218	2.5425	3.1266	1.8196		3.8488	4.4091	3.8488	3.1917
H10	2.2193	3.5395	3.1218	1.0845	2.2505	4.4091	3.8488	3.1917	3.8488		1.8196	3.1266	2.5425
H11	2.2193	3.1218	3.5395	1.0845	2.2505	3.8488	3.1917	3.8488	4.4091	1.8196		2.5425	3.1266
H12	2.2193	3.1218	3.5395	2.2505	1.0845	3.1917	3.8488	4.4091	3.8488	3.1266	2.5425		1.8196
H13	2.2193	3.5395	3.1218	2.2505	1.0845	3.8488	4.4091	3.8488	3.1917	2.5425	3.1266	1.8196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	58.992	C1	C2	H6	118.692
C1	C2	H7	118.692	C1	C3	C2	58.992
C1	C3	H8	118.692	C1	C3	H9	118.692
C1	C4	C5	58.992	C1	C4	H10	118.692
C1	C4	H11	118.692	C1	C5	C4	58.992
C1	C5	H12	118.692	C1	C5	H13	118.692
C2	C1	C3	62.015	C2	C1	C4	137.275
C2	C1	C5	137.275	C2	C3	H8	117.847
C2	C3	H9	117.847	C3	C1	C4	137.275
C3	C1	C5	137.275	C3	C2	H6	117.847
C3	C2	H7	117.847	C4	C1	C5	62.015
C4	C5	H12	117.847	C4	C5	H13	117.847
C5	C4	H10	117.847	C5	C4	H11	117.847
H6	C2	H7	114.048	H8	C3	H9	114.048
H10	C4	H11	114.048	H12	C5	H13	114.048

All results from a given calculation for C₅H₈ (Spiropentane)

using model chemistry: B1B95/6-31G

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	-0.084
2	C	-0.306
3	C	-0.306
4	C	-0.306
5	C	-0.306
6	H	0.163
7	H	0.163
8	H	0.163
9	H	0.163
10	H	0.163
11	H	0.163
12	H	0.163
13	H	0.163

<r²>	111.595
(<r²>)^1/2	10.564

All results from a given calculation for C5H8 (Spiropentane)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₅H₈ (Spiropentane)