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	hartrees
Energy at 0K	-271.416910
Energy at 298.15K	-271.428564
HF Energy	-271.416910
Nuclear repulsion energy	257.614372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	2991	27.86
2	A'	3145	2988	25.30
3	A'	3097	2943	77.57
4	A'	3065	2912	20.57
5	A'	3059	2907	22.52
6	A'	3044	2892	27.77
7	A'	1566	1488	1.62
8	A'	1531	1455	4.53
9	A'	1514	1439	3.63
10	A'	1446	1374	3.86
11	A'	1430	1359	9.64
12	A'	1409	1339	0.54
13	A'	1323	1257	0.35
14	A'	1294	1229	10.14
15	A'	1183	1124	1.00
16	A'	1054	1001	8.15
17	A'	1006	956	9.00
18	A'	972	923	4.06
19	A'	953	906	6.36
20	A'	858	815	7.96
21	A'	651	618	0.61
22	A'	406	386	0.12
23	A'	339	322	0.14
24	A'	79	75	5.11
25	A"	3140	2984	48.05
26	A"	3136	2980	0.02
27	A"	3096	2942	15.26
28	A"	3032	2882	114.18
29	A"	1544	1467	8.51
30	A"	1527	1452	3.71
31	A"	1511	1436	0.08
32	A"	1322	1256	2.62
33	A"	1245	1183	0.26
34	A"	1174	1116	0.09
35	A"	1086	1032	87.11
36	A"	1073	1020	0.16
37	A"	952	905	0.04
38	A"	905	860	3.71
39	A"	388	369	0.55
40	A"	311	295	0.21
41	A"	269	256	0.02
42	A"	218	207	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.266	1.312	0.000
H2	-1.270	1.960	0.884
H3	-1.270	1.960	-0.884
H4	-2.199	0.736	0.000
C5	1.251	1.187	0.000
H6	2.115	0.512	0.000
H7	1.322	1.829	-0.886
H8	1.322	1.829	0.886
C9	-0.052	0.400	0.000
C10	-0.052	-0.756	1.022
C11	-0.052	-0.756	-1.022
H12	0.740	-0.743	1.783
H13	0.740	-0.743	-1.783
H14	-1.022	-0.919	1.516
H15	-1.022	-0.919	-1.516
O16	0.195	-1.729	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0968	1.0968	1.0959	2.5198	3.4736	2.7837	2.7837	1.5179	2.6060	2.6060	3.3800	3.3800	2.7081	2.7081	3.3730
H2	1.0968		1.7686	1.7728	2.7811	3.7860	3.1415	2.5950	2.1678	2.9797	3.5348	3.4867	4.2969	2.9586	3.7570	4.0666
H3	1.0968	1.7686		1.7728	2.7811	3.7860	2.5950	3.1415	2.1678	3.5348	2.9797	4.2969	3.4867	3.7570	2.9586	4.0666
H4	1.0959	1.7728	1.7728		3.4788	4.3190	3.7912	3.7912	2.1729	2.8071	2.8071	3.7422	3.7422	2.5347	2.5347	3.4362
C5	2.5198	2.7811	2.7811	3.4788		1.0959	1.0968	1.0968	1.5218	2.5525	2.5525	2.6768	2.6768	3.4493	3.4493	3.1006
H6	3.4736	3.7860	3.7860	4.3190	1.0959		1.7742	1.7742	2.1693	2.7103	2.7103	2.5777	2.5777	3.7660	3.7660	2.9503
H7	2.7837	3.1415	2.5950	3.7912	1.0968	1.7742		1.7725	2.1711	3.4943	2.9301	3.7523	2.7857	4.3377	3.6663	3.8355
H8	2.7837	2.5950	3.1415	3.7912	1.0968	1.7742	1.7725		2.1711	2.9301	3.4943	2.7857	3.7523	3.6663	4.3377	3.8355
C9	1.5179	2.1678	2.1678	2.1729	1.5218	2.1693	2.1711	2.1711		1.5431	1.5431	2.2613	2.2613	2.2315	2.2315	2.1432
C10	2.6060	2.9797	3.5348	2.8071	2.5525	2.7103	3.4943	2.9301	1.5431		2.0447	1.0979	2.9147	1.1004	2.7221	1.4329
C11	2.6060	3.5348	2.9797	2.8071	2.5525	2.7103	2.9301	3.4943	1.5431	2.0447		2.9147	1.0979	2.7221	1.1004	1.4329
H12	3.3800	3.4867	4.2969	3.7422	2.6768	2.5777	3.7523	2.7857	2.2613	1.0979	2.9147		3.5655	1.7904	3.7437	2.1084
H13	3.3800	4.2969	3.4867	3.7422	2.6768	2.5777	2.7857	3.7523	2.2613	2.9147	1.0979	3.5655		3.7437	1.7904	2.1084
H14	2.7081	2.9586	3.7570	2.5347	3.4493	3.7660	4.3377	3.6663	2.2315	1.1004	2.7221	1.7904	3.7437		3.0318	2.1057
H15	2.7081	3.7570	2.9586	2.5347	3.4493	3.7660	3.6663	4.3377	2.2315	2.7221	1.1004	3.7437	1.7904	3.0318		2.1057
O16	3.3730	4.0666	4.0666	3.4362	3.1006	2.9503	3.8355	3.8355	2.1432	1.4329	1.4329	2.1084	2.1084	2.1057	2.1057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.985	C1	C9	C10	116.723
C1	C9	C11	116.723	H2	C1	H3	107.459
H2	C1	H4	107.897	H2	C1	C9	110.984
H3	C1	H4	107.897	H3	C1	C9	110.984
H4	C1	C9	111.452	C5	C9	C10	112.777
C5	C9	C11	112.777	H6	C5	H7	108.027
H6	C5	H8	108.027	H6	C5	C9	110.887
H7	C5	H8	107.814	H7	C5	C9	110.977
H8	C5	C9	110.977	C9	C10	H12	116.783
C9	C10	H14	114.119	C9	C10	O16	92.060
C9	C11	H13	116.783	C9	C11	H15	114.119
C9	C11	O16	92.060	C10	C9	C11	82.985
C10	O16	C11	91.039	H12	C10	H14	109.063
H12	C10	O16	112.157	H13	C11	H15	109.063
H13	C11	O16	112.157	H14	C10	O16	111.782
H15	C11	O16	111.782

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

using model chemistry: PBE1PBE/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	-0.532
2	H	0.175
3	H	0.175
4	H	0.174
5	C	-0.530
6	H	0.184
7	H	0.173
8	H	0.173
9	C	-0.031
10	C	-0.045
11	C	-0.045
12	H	0.162
13	H	0.162
14	H	0.154
15	H	0.154
16	O	-0.502

	x	y	z	Total
	-0.353	1.991	0.000	2.022
CHELPG
AIM
ESP

	x	y	z
x	7.861	0.034	0.000
y	0.034	7.779	0.000
z	0.000	0.000	8.193

<r²>	157.817
(<r²>)^1/2	12.563

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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