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	hartrees
Energy at 0K	-268.364934
Energy at 298.15K	-268.376129
Nuclear repulsion energy	251.151648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3481	3107	1.76
2	A'	3480	3105	0.97
3	A'	3374	3011	17.40
4	A'	3307	2952	1.95
5	A'	3307	2951	2.40
6	A'	3265	2914	0.02
7	A'	1687	1505	2.62
8	A'	1679	1499	1.47
9	A'	1674	1494	0.00
10	A'	1578	1408	0.00
11	A'	1565	1396	0.89
12	A'	1480	1320	1.16
13	A'	1398	1248	5.89
14	A'	1359	1213	9.44
15	A'	1157	1032	1.71
16	A'	1093	975	1.77
17	A'	1049	936	1.95
18	A'	1023	913	0.44
19	A'	983	877	0.01
20	A'	912	814	0.19
21	A'	664	592	0.08
22	A'	410	366	0.13
23	A'	346	309	0.17
24	A'	62	56	3.25
25	A"	3475	3101	2.40
26	A"	3474	3100	0.00
27	A"	3371	3008	0.00
28	A"	3258	2908	19.92
29	A"	1689	1507	6.11
30	A"	1678	1497	0.00
31	A"	1652	1474	2.04
32	A"	1373	1225	6.17
33	A"	1323	1181	1.18
34	A"	1183	1056	0.00
35	A"	1147	1024	19.03
36	A"	1130	1008	0.00
37	A"	986	880	0.00
38	A"	977	872	4.35
39	A"	399	356	0.03
40	A"	317	283	0.00
41	A"	226	202	0.00
42	A"	199	178	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.285	1.283	0.000
H2	-1.309	1.927	0.893
H3	-1.309	1.927	-0.893
H4	-2.187	0.652	0.000
C5	1.286	1.282	0.000
H6	2.187	0.651	0.000
H7	1.309	1.927	-0.893
H8	1.309	1.927	0.893
C9	-0.000	0.405	0.000
C10	-0.000	-0.758	1.067
C11	-0.000	-0.758	-1.067
H12	0.904	-0.808	1.712
H13	0.904	-0.808	-1.712
H14	-0.905	-0.809	1.712
H15	-0.905	-0.809	-1.712
O16	0.000	-1.813	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.1013	1.1013	1.1005	2.5710	3.5294	2.8187	2.8187	1.5566	2.6370	2.6370	3.4783	3.4783	2.7294	2.7294	3.3518
H2	1.1013		1.7857	1.7873	2.8187	3.8273	3.1694	2.6185	2.1973	2.9920	3.5723	3.6128	4.3781	2.8842	3.7991	4.0616
H3	1.1013	1.7857		1.7873	2.8187	3.8273	2.6185	3.1694	2.1973	3.5723	2.9920	4.3781	3.6128	3.7991	2.8842	4.0616
H4	1.1005	1.7873	1.7873		3.5295	4.3742	3.8273	3.8273	2.2010	2.8121	2.8121	3.8236	3.8236	2.5901	2.5901	3.2952
C5	2.5710	2.8187	2.8187	3.5295		1.1005	1.1013	1.1013	1.5566	2.6367	2.6367	2.7291	2.7291	3.4784	3.4784	3.3511
H6	3.5294	3.8273	3.8273	4.3742	1.1005		1.7873	1.7873	2.2009	2.8117	2.8117	2.5898	2.5898	3.8235	3.8235	3.2940
H7	2.8187	3.1694	2.6185	3.8273	1.1013	1.7873		1.7857	2.1974	3.5721	2.9918	3.7988	2.8836	4.3782	3.6131	4.0611
H8	2.8187	2.6185	3.1694	3.8273	1.1013	1.7873	1.7857		2.1974	2.9918	3.5721	2.8836	3.7988	3.6131	4.3782	4.0611
C9	1.5566	2.1973	2.1973	2.2010	1.5566	2.2009	2.1974	2.1974		1.5776	1.5776	2.2849	2.2849	2.2849	2.2849	2.2173
C10	2.6370	2.9920	3.5723	2.8121	2.6367	2.8117	3.5721	2.9918	1.5776		2.1332	1.1123	2.9228	1.1123	2.9225	1.5001
C11	2.6370	3.5723	2.9920	2.8121	2.6367	2.8117	2.9918	3.5721	1.5776	2.1332		2.9228	1.1123	2.9225	1.1123	1.5001
H12	3.4783	3.6128	4.3781	3.8236	2.7291	2.5898	3.7988	2.8836	2.2849	1.1123	2.9228		3.4246	1.8087	3.8726	2.1812
H13	3.4783	4.3781	3.6128	3.8236	2.7291	2.5898	2.8836	3.7988	2.2849	2.9228	1.1123	3.4246		3.8726	1.8087	2.1812
H14	2.7294	2.8842	3.7991	2.5901	3.4784	3.8235	4.3782	3.6131	2.2849	1.1123	2.9225	1.8087	3.8726		3.4238	2.1811
H15	2.7294	3.7991	2.8842	2.5901	3.4784	3.8235	3.6131	4.3782	2.2849	2.9225	1.1123	3.8726	1.8087	3.4238		2.1811
O16	3.3518	4.0616	4.0616	3.2952	3.3511	3.2940	4.0611	4.0611	2.2173	1.5001	1.5001	2.1812	2.1812	2.1811	2.1811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.343	C1	C9	C10	114.562
C1	C9	C11	114.562	H2	C1	H3	108.331
H2	C1	H4	108.531	H2	C1	C9	110.349
H3	C1	H4	108.531	H3	C1	C9	110.349
H4	C1	C9	110.680	C5	C9	C10	114.543
C5	C9	C11	114.543	H6	C5	H7	108.532
H6	C5	H8	108.532	H6	C5	C9	110.678
H7	C5	H8	108.332	H7	C5	C9	110.349
H8	C5	C9	110.349	C9	C10	H12	115.212
C9	C10	H14	115.209	C9	C10	O16	92.143
C9	C11	H13	115.212	C9	C11	H15	115.209
C9	C11	O16	92.143	C10	C9	C11	85.076
C10	O16	C11	90.638	H12	C10	H14	108.797
H12	C10	O16	112.372	H13	C11	H15	108.797
H13	C11	O16	112.372	H14	C10	O16	112.370
H15	C11	O16	112.370

All results from a given calculation for C₅H₁₀O (Oxetane, 3,3-dimethyl-)

using model chemistry: B3LYP/STO-3G

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	-0.220
2	H	0.075
3	H	0.075
4	H	0.076
5	C	-0.220
6	H	0.076
7	H	0.075
8	H	0.075
9	C	0.021
10	C	-0.058
11	C	-0.058
12	H	0.069
13	H	0.069
14	H	0.069
15	H	0.069
16	O	-0.193

<r²>	162.854
(<r²>)^1/2	12.761

All results from a given calculation for C5H10O (Oxetane, 3,3-dimethyl-)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₅H₁₀O (Oxetane, 3,3-dimethyl-)