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	hartrees
Energy at 0K	-50.128836
Energy at 298.15K	-50.140238
Nuclear repulsion energy	140.471274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	3016	153.14
2	A'	3114	3016	74.31
3	A'	3104	3006	12.12
4	A'	3051	2955	0.23
5	A'	3024	2929	36.48
6	A'	3021	2925	40.13
7	A'	1533	1485	1.76
8	A'	1512	1464	6.10
9	A'	1497	1449	5.17
10	A'	1437	1391	4.43
11	A'	1421	1376	12.02
12	A'	1370	1327	1.49
13	A'	1298	1257	3.18
14	A'	1261	1221	5.74
15	A'	1110	1075	0.09
16	A'	1006	974	0.23
17	A'	968	937	2.33
18	A'	926	897	0.03
19	A'	916	887	8.03
20	A'	818	792	16.78
21	A'	625	605	0.43
22	A'	398	386	0.30
23	A'	332	322	0.30
24	A'	36	35	10.95
25	A"	3108	3010	1.02
26	A"	3107	3009	109.89
27	A"	3098	3000	0.00
28	A"	3040	2944	165.24
29	A"	1523	1475	9.11
30	A"	1506	1458	6.36
31	A"	1500	1453	0.00
32	A"	1301	1260	4.69
33	A"	1228	1190	3.91
34	A"	1115	1080	0.00
35	A"	1062	1029	0.00
36	A"	962	931	52.34
37	A"	938	908	0.00
38	A"	883	855	8.57
39	A"	384	372	1.00
40	A"	305	296	0.00
41	A"	244	237	0.06
42	A"	209	202	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.276	1.265	0.000
H2	-1.303	1.917	0.893
H3	-1.303	1.917	-0.893
H4	-2.191	0.648	0.000
C5	1.285	1.253	0.000
H6	2.193	0.626	0.000
H7	1.318	1.904	-0.893
H8	1.318	1.904	0.893
C9	0.000	0.385	0.000
C10	-0.004	-0.771	1.073
C11	-0.004	-0.771	-1.073
H12	0.897	-0.846	1.705
H13	0.897	-0.846	-1.705
H14	-0.911	-0.844	1.698
H15	-0.911	-0.844	-1.698
O16	-0.001	-1.829	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.1058	1.1058	1.1039	2.5610	3.5280	2.8172	2.8172	1.5505	2.6298	2.6298	3.4764	3.4764	2.7324	2.7324	3.3466
H2	1.1058		1.7855	1.7882	2.8171	3.8329	3.1717	2.6214	2.2009	2.9914	3.5747	3.6240	4.3843	2.9030	3.8067	4.0653
H3	1.1058	1.7855		1.7882	2.8171	3.8329	2.6214	3.1717	2.2009	3.5747	2.9914	4.3843	3.6240	3.8067	2.9030	4.0653
H4	1.1039	1.7882	1.7882		3.5282	4.3846	3.8330	3.8330	2.2068	2.8189	2.8189	3.8306	3.8306	2.5977	2.5977	3.3059
C5	2.5610	2.8171	2.8171	3.5282		1.1039	1.1058	1.1058	1.5506	2.6285	2.6285	2.7313	2.7313	3.4784	3.4784	3.3392
H6	3.5280	3.8329	3.8329	4.3846	1.1039		1.7882	1.7882	2.2067	2.8165	2.8165	2.5986	2.5986	3.8313	3.8313	3.2928
H7	2.8172	3.1717	2.6214	3.8330	1.1058	1.7882		1.7856	2.2010	3.5737	2.9901	3.8063	2.8981	4.3856	3.6290	4.0590
H8	2.8172	2.6214	3.1717	3.8330	1.1058	1.7882	1.7856		2.2010	2.9901	3.5737	2.8981	3.8063	3.6290	4.3856	4.0590
C9	1.5505	2.2009	2.2009	2.2068	1.5506	2.2067	2.2010	2.2010		1.5769	1.5769	2.2859	2.2859	2.2852	2.2852	2.2136
C10	2.6298	2.9914	3.5747	2.8189	2.6285	2.8165	3.5737	2.9901	1.5769		2.1450	1.1036	2.9211	1.1037	2.9160	1.5062
C11	2.6298	3.5747	2.9914	2.8189	2.6285	2.8165	2.9901	3.5737	1.5769	2.1450		2.9211	1.1036	2.9160	1.1037	1.5062
H12	3.4764	3.6240	4.3843	3.8306	2.7313	2.5986	3.8063	2.8981	2.2859	1.1036	2.9211		3.4101	1.8076	3.8534	2.1636
H13	3.4764	4.3843	3.6240	3.8306	2.7313	2.5986	2.8981	3.8063	2.2859	2.9211	1.1036	3.4101		3.8534	1.8076	2.1636
H14	2.7324	2.9030	3.8067	2.5977	3.4784	3.8313	4.3856	3.6290	2.2852	1.1037	2.9160	1.8076	3.8534		3.3961	2.1635
H15	2.7324	3.8067	2.9030	2.5977	3.4784	3.8313	3.6290	4.3856	2.2852	2.9160	1.1037	3.8534	1.8076	3.3961		2.1635
O16	3.3466	4.0653	4.0653	3.3059	3.3392	3.2928	4.0590	4.0590	2.2136	1.5062	1.5062	2.1636	2.1636	2.1635	2.1635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.350	C1	C9	C10	114.467
C1	C9	C11	114.467	H2	C1	H3	107.666
H2	C1	H4	108.040	H2	C1	C9	110.791
H3	C1	H4	108.040	H3	C1	C9	110.791
H4	C1	C9	111.371	C5	C9	C10	114.369
C5	C9	C11	114.369	H6	C5	H7	108.044
H6	C5	H8	108.044	H6	C5	C9	111.356
H7	C5	H8	107.676	H7	C5	C9	110.790
H8	C5	C9	110.790	C9	C10	H12	115.904
C9	C10	H14	115.843	C9	C10	O16	91.745
C9	C11	H13	115.904	C9	C11	H15	115.843
C9	C11	O16	91.745	C10	C9	C11	85.705
C10	O16	C11	90.805	H12	C10	H14	109.960
H12	C10	O16	111.060	H13	C11	H15	109.960
H13	C11	O16	111.060	H14	C10	O16	111.044
H15	C11	O16	111.044

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

using model chemistry: B3LYP/CEP-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	-0.496
2	H	0.144
3	H	0.144
4	H	0.174
5	C	-0.498
6	H	0.174
7	H	0.145
8	H	0.145
9	C	0.392
10	C	-0.369
11	C	-0.369
12	H	0.168
13	H	0.168
14	H	0.168
15	H	0.168
16	O	-0.258

	x	y	z
x	7.585	-0.000	0.000
y	-0.000	8.069	0.000
z	0.000	0.000	8.148

<r²>	137.754
(<r²>)^1/2	11.737

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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