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	hartrees
Energy at 0K	-271.698105
Energy at 298.15K	-271.709722
Nuclear repulsion energy	257.692070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	2995	29.06
2	A'	3135	2993	21.50
3	A'	3079	2940	75.39
4	A'	3052	2914	20.37
5	A'	3047	2909	21.33
6	A'	3028	2891	19.95
7	A'	1541	1472	1.65
8	A'	1506	1437	3.34
9	A'	1488	1421	2.95
10	A'	1424	1359	2.81
11	A'	1406	1342	7.56
12	A'	1394	1331	0.91
13	A'	1309	1249	0.84
14	A'	1282	1224	9.97
15	A'	1176	1123	1.00
16	A'	1048	1000	8.17
17	A'	996	951	8.97
18	A'	962	918	2.93
19	A'	945	902	4.20
20	A'	860	821	8.47
21	A'	649	619	0.48
22	A'	405	387	0.05
23	A'	335	320	0.14
24	A'	65	62	4.46
25	A"	3129	2988	44.37
26	A"	3126	2984	0.00
27	A"	3078	2938	11.28
28	A"	3017	2880	120.25
29	A"	1520	1451	5.60
30	A"	1503	1434	4.31
31	A"	1484	1417	0.03
32	A"	1318	1258	1.23
33	A"	1230	1174	0.53
34	A"	1171	1118	0.08
35	A"	1079	1030	84.79
36	A"	1063	1015	0.07
37	A"	940	897	0.05
38	A"	897	857	3.39
39	A"	386	369	0.58
40	A"	310	296	0.13
41	A"	259	247	0.02
42	A"	213	203	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.263	1.302	0.000
H2	-1.272	1.950	0.882
H3	-1.272	1.950	-0.882
H4	-2.189	0.721	0.000
C5	1.253	1.197	0.000
H6	2.121	0.532	0.000
H7	1.319	1.839	-0.884
H8	1.319	1.839	0.884
C9	-0.043	0.401	0.000
C10	-0.043	-0.755	1.025
C11	-0.043	-0.755	-1.025
H12	0.769	-0.755	1.762
H13	0.769	-0.755	-1.762
H14	-0.998	-0.899	1.547
H15	-0.998	-0.899	-1.547
O16	0.158	-1.733	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0946	1.0946	1.0935	2.5181	3.4707	2.7813	2.7813	1.5173	2.6022	2.6022	3.3857	3.3857	2.7034	2.7034	3.3514
H2	1.0946		1.7648	1.7688	2.7792	3.7824	3.1382	2.5939	2.1660	2.9747	3.5307	3.5007	4.2981	2.9380	3.7540	4.0482
H3	1.0946	1.7648		1.7688	2.7792	3.7824	2.5939	3.1382	2.1660	3.5307	2.9747	4.2981	3.5007	3.7540	2.9380	4.0482
H4	1.0935	1.7688	1.7688		3.4749	4.3146	3.7866	3.7866	2.1703	2.7994	2.7994	3.7458	3.7458	2.5370	2.5370	3.3959
C5	2.5181	2.7792	2.7792	3.4749		1.0935	1.0945	1.0945	1.5208	2.5570	2.5570	2.6735	2.6735	3.4426	3.4426	3.1278
H6	3.4707	3.7824	3.7824	4.3146	1.0935		1.7699	1.7699	2.1679	2.7182	2.7182	2.5670	2.5670	3.7643	3.7643	2.9975
H7	2.7813	3.1382	2.5939	3.7866	1.0945	1.7699		1.7681	2.1689	3.4964	2.9327	3.7457	2.7929	4.3327	3.6472	3.8584
H8	2.7813	2.5939	3.1382	3.7866	1.0945	1.7699	1.7681		2.1689	2.9327	3.4964	2.7929	3.7457	3.6472	4.3327	3.8584
C9	1.5173	2.1660	2.1660	2.1703	1.5208	2.1679	2.1689	2.1689		1.5444	1.5444	2.2577	2.2577	2.2348	2.2348	2.1430
C10	2.6022	2.9747	3.5307	2.7994	2.5570	2.7182	3.4964	2.9327	1.5444		2.0495	1.0961	2.9023	1.0982	2.7472	1.4307
C11	2.6022	3.5307	2.9747	2.7994	2.5570	2.7182	2.9327	3.4964	1.5444	2.0495		2.9023	1.0961	2.7472	1.0982	1.4307
H12	3.3857	3.5007	4.2981	3.7458	2.6735	2.5670	3.7457	2.7929	2.2577	1.0961	2.9023		3.5236	1.7854	3.7536	2.1056
H13	3.3857	4.2981	3.5007	3.7458	2.6735	2.5670	2.7929	3.7457	2.2577	2.9023	1.0961	3.5236		3.7536	1.7854	2.1056
H14	2.7034	2.9380	3.7540	2.5370	3.4426	3.7643	4.3327	3.6472	2.2348	1.0982	2.7472	1.7854	3.7536		3.0939	2.1036
H15	2.7034	3.7540	2.9380	2.5370	3.4426	3.7643	3.6472	4.3327	2.2348	2.7472	1.0982	3.7536	1.7854	3.0939		2.1036
O16	3.3514	4.0482	4.0482	3.3959	3.1278	2.9975	3.8584	3.8584	2.1430	1.4307	1.4307	2.1056	2.1056	2.1036	2.1036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.964	C1	C9	C10	116.401
C1	C9	C11	116.401	H2	C1	H3	107.448
H2	C1	H4	107.880	H2	C1	C9	111.015
H3	C1	H4	107.880	H3	C1	C9	111.015
H4	C1	C9	111.433	C5	C9	C10	113.061
C5	C9	C11	113.061	H6	C5	H7	107.978
H6	C5	H8	107.978	H6	C5	C9	110.988
H7	C5	H8	107.745	H7	C5	C9	111.006
H8	C5	C9	111.006	C9	C10	H12	116.496
C9	C10	H14	114.427	C9	C10	O16	92.076
C9	C11	H13	116.496	C9	C11	H15	114.427
C9	C11	O16	92.076	C10	C9	C11	83.136
C10	O16	C11	91.492	H12	C10	H14	108.911
H12	C10	O16	112.205	H13	C11	H15	108.911
H13	C11	O16	112.205	H14	C10	O16	111.898
H15	C11	O16	111.898

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.511
2	H	0.144
3	H	0.144
4	H	0.144
5	C	-0.500
6	H	0.152
7	H	0.142
8	H	0.142
9	C	0.201
10	C	-0.112
11	C	-0.112
12	H	0.123
13	H	0.123
14	H	0.116
15	H	0.116
16	O	-0.311

	x	y	z	Total
	-0.274	1.853	0.000	1.873
CHELPG
AIM
ESP

	x	y	z
x	8.179	0.029	0.000
y	0.029	8.152	0.000
z	0.000	0.000	8.403

<r²>	157.640
(<r²>)^1/2	12.555

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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