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	hartrees
Energy at 0K	-271.727263
Energy at 298.15K	-271.738994
HF Energy	-271.727263
Nuclear repulsion energy	257.465102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	2983	35.85
2	A'	3116	2981	31.69
3	A'	3082	2947	78.60
4	A'	3039	2907	16.73
5	A'	3032	2900	32.80
6	A'	3029	2898	19.91
7	A'	1552	1485	1.78
8	A'	1503	1437	5.21
9	A'	1486	1421	4.34
10	A'	1429	1367	4.45
11	A'	1414	1353	11.01
12	A'	1404	1343	2.47
13	A'	1312	1255	0.29
14	A'	1285	1229	8.87
15	A'	1186	1134	1.36
16	A'	1044	999	10.19
17	A'	997	953	10.15
18	A'	970	927	5.49
19	A'	949	908	3.94
20	A'	867	829	9.54
21	A'	650	622	0.59
22	A'	424	406	0.06
23	A'	350	335	0.10
24	A'	78	75	5.41
25	A"	3110	2975	54.79
26	A"	3105	2970	4.63
27	A"	3080	2946	11.02
28	A"	3021	2889	128.35
29	A"	1532	1465	2.78
30	A"	1512	1446	10.43
31	A"	1492	1427	0.04
32	A"	1332	1274	2.15
33	A"	1237	1183	0.16
34	A"	1179	1128	0.09
35	A"	1076	1029	85.75
36	A"	1068	1021	0.05
37	A"	953	912	0.00
38	A"	901	862	3.47
39	A"	403	385	0.85
40	A"	328	314	0.12
41	A"	256	245	0.07
42	A"	205	196	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.267	1.292	0.000
H2	-1.279	1.938	0.884
H3	-1.279	1.938	-0.884
H4	-2.187	0.701	0.000
C5	1.255	1.209	0.000
H6	2.129	0.552	0.000
H7	1.311	1.850	-0.885
H8	1.311	1.850	0.885
C9	-0.035	0.399	0.000
C10	-0.035	-0.750	1.028
C11	-0.035	-0.750	-1.028
H12	0.792	-0.762	1.746
H13	0.792	-0.762	-1.746
H14	-0.984	-0.887	1.562
H15	-0.984	-0.887	-1.562
O16	0.136	-1.741	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0946	1.0946	1.0934	2.5230	3.4754	2.7824	2.7824	1.5213	2.5973	2.5973	3.3917	3.3917	2.6958	2.6958	3.3417
H2	1.0946		1.7673	1.7703	2.7811	3.7840	3.1382	2.5922	2.1673	2.9659	3.5257	3.5102	4.3002	2.9202	3.7480	4.0395
H3	1.0946	1.7673		1.7703	2.7811	3.7840	2.5922	3.1382	2.1673	3.5257	2.9659	4.3002	3.5102	3.7480	2.9202	4.0395
H4	1.0934	1.7703	1.7703		3.4788	4.3181	3.7868	3.7868	2.1726	2.7916	2.7916	3.7495	3.7495	2.5314	2.5314	3.3703
C5	2.5230	2.7811	2.7811	3.4788		1.0935	1.0945	1.0945	1.5232	2.5613	2.5613	2.6729	2.6729	3.4411	3.4411	3.1545
H6	3.4754	3.7840	3.7840	4.3181	1.0935		1.7714	1.7714	2.1695	2.7269	2.7269	2.5611	2.5611	3.7677	3.7677	3.0373
H7	2.7824	3.1382	2.5922	3.7868	1.0945	1.7714		1.7703	2.1686	3.4982	2.9321	3.7433	2.7986	4.3295	3.6354	3.8805
H8	2.7824	2.5922	3.1382	3.7868	1.0945	1.7714	1.7703		2.1686	2.9321	3.4982	2.7986	3.7433	3.6354	4.3295	3.8805
C9	1.5213	2.1673	2.1673	2.1726	1.5232	2.1695	2.1686	2.1686		1.5422	1.5422	2.2536	2.2536	2.2342	2.2342	2.1466
C10	2.5973	2.9659	3.5257	2.7916	2.5613	2.7269	3.4982	2.9321	1.5422		2.0564	1.0950	2.8945	1.0966	2.7613	1.4378
C11	2.5973	3.5257	2.9659	2.7916	2.5613	2.7269	2.9321	3.4982	1.5422	2.0564		2.8945	1.0950	2.7613	1.0966	1.4378
H12	3.3917	3.5102	4.3002	3.7495	2.6729	2.5611	3.7433	2.7986	2.2536	1.0950	2.8945		3.4912	1.7894	3.7557	2.1060
H13	3.3917	4.3002	3.5102	3.7495	2.6729	2.5611	2.7986	3.7433	2.2536	2.8945	1.0950	3.4912		3.7557	1.7894	2.1060
H14	2.6958	2.9202	3.7480	2.5314	3.4411	3.7677	4.3295	3.6354	2.2342	1.0966	2.7613	1.7894	3.7557		3.1232	2.1028
H15	2.6958	3.7480	2.9202	2.5314	3.4411	3.7677	3.6354	4.3295	2.2342	2.7613	1.0966	3.7557	1.7894	3.1232		2.1028
O16	3.3417	4.0395	4.0395	3.3703	3.1545	3.0373	3.8805	3.8805	2.1466	1.4378	1.4378	2.1060	2.1060	2.1028	2.1028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.929	C1	C9	C10	115.949
C1	C9	C11	115.949	H2	C1	H3	107.663
H2	C1	H4	108.016	H2	C1	C9	110.837
H3	C1	H4	108.016	H3	C1	C9	110.837
H4	C1	C9	111.331	C5	C9	C10	113.346
C5	C9	C11	113.346	H6	C5	H7	108.111
H6	C5	H8	108.111	H6	C5	C9	110.939
H7	C5	H8	107.942	H7	C5	C9	110.810
H8	C5	C9	110.810	C9	C10	H12	116.390
C9	C10	H14	114.650	C9	C10	O16	92.094
C9	C11	H13	116.390	C9	C11	H15	114.650
C9	C11	O16	92.094	C10	C9	C11	83.627
C10	O16	C11	91.308	H12	C10	H14	109.470
H12	C10	O16	111.797	H13	C11	H15	109.470
H13	C11	O16	111.797	H14	C10	O16	111.427
H15	C11	O16	111.427

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

using model chemistry: wB97X-D/6-311G**

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	-0.259
2	H	0.119
3	H	0.119
4	H	0.117
5	C	-0.264
6	H	0.125
7	H	0.118
8	H	0.118
9	C	-0.422
10	C	0.100
11	C	0.100
12	H	0.101
13	H	0.101
14	H	0.097
15	H	0.097
16	O	-0.368

	x	y	z	Total
	-0.270	2.010	0.000	2.028
CHELPG
AIM
ESP

	x	y	z
x	8.460	0.019	0.000
y	0.019	8.498	0.000
z	0.000	0.000	8.747

<r²>	158.254
(<r²>)^1/2	12.580

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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