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	hartrees
Energy at 0K	-270.297140
Energy at 298.15K	-270.308679
Nuclear repulsion energy	259.172019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3057	3009	14.76
2	A'	3056	3007	13.45
3	A'	2983	2935	42.56
4	A'	2967	2920	18.05
5	A'	2964	2916	15.81
6	A'	2911	2864	43.54
7	A'	1456	1433	2.91
8	A'	1432	1409	3.14
9	A'	1409	1387	2.67
10	A'	1348	1326	11.16
11	A'	1345	1323	8.77
12	A'	1325	1304	9.61
13	A'	1272	1252	0.68
14	A'	1244	1224	5.64
15	A'	1134	1116	1.59
16	A'	1031	1015	7.23
17	A'	977	961	5.02
18	A'	928	913	2.27
19	A'	914	900	9.06
20	A'	835	821	6.54
21	A'	643	632	0.76
22	A'	384	378	0.29
23	A'	322	317	0.18
24	A'	111	109	4.17
25	A"	3050	3002	25.55
26	A"	3049	3000	0.56
27	A"	2982	2934	25.31
28	A"	2898	2852	91.28
29	A"	1437	1414	7.02
30	A"	1420	1397	5.71
31	A"	1404	1382	0.24
32	A"	1245	1225	1.78
33	A"	1187	1168	0.13
34	A"	1117	1099	0.00
35	A"	1062	1045	77.96
36	A"	1011	995	0.04
37	A"	901	887	0.53
38	A"	868	855	3.82
39	A"	369	363	0.38
40	A"	301	296	0.29
41	A"	276	272	0.02
42	A"	208	205	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.254	1.327	0.000
H2	-1.245	1.982	0.888
H3	-1.245	1.982	-0.888
H4	-2.205	0.767	0.000
C5	1.242	1.135	0.000
H6	2.081	0.418	0.000
H7	1.340	1.778	-0.892
H8	1.340	1.778	0.892
C9	-0.074	0.402	0.000
C10	-0.074	-0.751	1.012
C11	-0.074	-0.751	-1.012
H12	0.677	-0.708	1.825
H13	0.677	-0.708	-1.825
H14	-1.076	-0.951	1.451
H15	-1.076	-0.951	-1.451
O16	0.266	-1.695	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.1042	1.1042	1.1034	2.5028	3.4559	2.7795	2.7795	1.4994	2.5948	2.5948	3.3464	3.3464	2.7063	2.7063	3.3824
H2	1.1042		1.7769	1.7850	2.7737	3.7815	3.1457	2.5932	2.1589	2.9762	3.5292	3.4366	4.2775	2.9915	3.7556	4.0738
H3	1.1042	1.7769		1.7850	2.7737	3.7815	2.5932	3.1457	2.1589	3.5292	2.9762	4.2775	3.4366	3.7556	2.9915	4.0738
H4	1.1034	1.7850	1.7850		3.4660	4.2995	3.7923	3.7923	2.1621	2.8054	2.8054	3.7162	3.7162	2.5161	2.5161	3.4882
C5	2.5028	2.7737	2.7737	3.4660		1.1037	1.1041	1.1041	1.5061	2.5122	2.5122	2.6549	2.6549	3.4391	3.4391	2.9932
H6	3.4559	3.7815	3.7815	4.2995	1.1037		1.7876	1.7876	2.1543	2.6515	2.6515	2.5633	2.5633	3.7337	3.7337	2.7845
H7	2.7795	3.1457	2.5932	3.7923	1.1041	1.7876		1.7842	2.1654	3.4670	2.8995	3.7425	2.7372	4.3327	3.6872	3.7429
H8	2.7795	2.5932	3.1457	3.7923	1.1041	1.7876	1.7842		2.1654	2.8995	3.4670	2.7372	3.7425	3.6872	4.3327	3.7429
C9	1.4994	2.1589	2.1589	2.1621	1.5061	2.1543	2.1654	2.1654		1.5338	1.5338	2.2641	2.2641	2.2222	2.2222	2.1238
C10	2.5948	2.9762	3.5292	2.8054	2.5122	2.6515	3.4670	2.8995	1.5338		2.0248	1.1070	2.9355	1.1120	2.6667	1.4254
C11	2.5948	3.5292	2.9762	2.8054	2.5122	2.6515	2.8995	3.4670	1.5338	2.0248		2.9355	1.1070	2.6667	1.1120	1.4254
H12	3.3464	3.4366	4.2775	3.7162	2.6549	2.5633	3.7425	2.7372	2.2641	1.1070	2.9355		3.6506	1.8084	3.7232	2.1151
H13	3.3464	4.2775	3.4366	3.7162	2.6549	2.5633	2.7372	3.7425	2.2641	2.9355	1.1070	3.6506		3.7232	1.8084	2.1151
H14	2.7063	2.9915	3.7556	2.5161	3.4391	3.7337	4.3327	3.6872	2.2222	1.1120	2.6667	1.8084	3.7232		2.9014	2.1117
H15	2.7063	3.7556	2.9915	2.5161	3.4391	3.7337	3.6872	4.3327	2.2222	2.6667	1.1120	3.7232	1.8084	2.9014		2.1117
O16	3.3824	4.0738	4.0738	3.4882	2.9932	2.7845	3.7429	3.7429	2.1238	1.4254	1.4254	2.1151	2.1151	2.1117	2.1117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	112.762	C1	C9	C10	117.617
C1	C9	C11	117.617	H2	C1	H3	107.152
H2	C1	H4	107.911	H2	C1	C9	111.126
H3	C1	H4	107.911	H3	C1	C9	111.126
H4	C1	C9	111.431	C5	C9	C10	111.456
C5	C9	C11	111.456	H6	C5	H7	108.128
H6	C5	H8	108.128	H6	C5	C9	110.320
H7	C5	H8	107.798	H7	C5	C9	111.172
H8	C5	C9	111.172	C9	C10	H12	117.120
C9	C10	H14	113.291	C9	C10	O16	91.651
C9	C11	H13	117.120	C9	C11	H15	113.291
C9	C11	O16	91.651	C10	C9	C11	82.604
C10	O16	C11	90.507	H12	C10	H14	109.163
H12	C10	O16	112.663	H13	C11	H15	109.163
H13	C11	O16	112.663	H14	C10	O16	112.064
H15	C11	O16	112.064

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

using model chemistry: LSDA/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	-0.570
2	H	0.150
3	H	0.150
4	H	0.145
5	C	-0.544
6	H	0.159
7	H	0.145
8	H	0.145
9	C	0.339
10	C	-0.208
11	C	-0.208
12	H	0.127
13	H	0.127
14	H	0.113
15	H	0.113
16	O	-0.184

	x	y	z	Total
	-0.407	1.700	0.000	1.748
CHELPG
AIM
ESP

	x	y	z
x	8.558	0.068	0.000
y	0.068	8.403	0.000
z	0.000	0.000	8.706

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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