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	hartrees
Energy at 0K	-269.898607
Energy at 298.15K	-269.910146
Nuclear repulsion energy	252.997449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3054	3026	20.76
2	A'	3049	3021	31.34
3	A'	3031	3003	47.73
4	A'	2975	2948	17.53
5	A'	2969	2942	20.19
6	A'	2960	2933	36.84
7	A'	1533	1519	1.73
8	A'	1518	1504	5.38
9	A'	1502	1488	4.58
10	A'	1417	1404	4.95
11	A'	1395	1382	18.92
12	A'	1316	1304	7.11
13	A'	1274	1262	1.66
14	A'	1241	1229	5.67
15	A'	1077	1067	0.24
16	A'	993	984	2.43
17	A'	975	966	1.04
18	A'	944	935	0.15
19	A'	875	867	3.48
20	A'	792	784	10.64
21	A'	608	603	0.80
22	A'	395	392	0.15
23	A'	331	328	0.32
24	A'	85	84	6.15
25	A"	3046	3018	41.89
26	A"	3041	3014	0.13
27	A"	3028	3001	12.38
28	A"	2949	2922	85.09
29	A"	1529	1515	12.76
30	A"	1504	1490	0.63
31	A"	1499	1486	0.06
32	A"	1237	1226	10.88
33	A"	1208	1197	1.34
34	A"	1084	1074	0.00
35	A"	1050	1041	0.23
36	A"	940	931	5.91
37	A"	915	906	37.11
38	A"	859	851	10.69
39	A"	383	379	0.10
40	A"	313	310	0.37
41	A"	291	288	0.03
42	A"	226	224	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.263	1.155	0.000
H2	-1.350	1.795	0.897
H3	-1.350	1.795	-0.897
H4	-2.094	0.426	0.000
C5	1.283	1.349	0.000
H6	2.230	0.780	0.000
H7	1.264	1.999	-0.895
H8	1.264	1.999	0.895
C9	0.079	0.405	0.000
C10	0.079	-0.744	1.064
C11	0.079	-0.744	-1.064
H12	1.081	-0.934	1.493
H13	1.081	-0.934	-1.493
H14	-0.686	-0.680	1.857
H15	-0.686	-0.680	-1.857
O16	-0.287	-1.763	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.1055	1.1055	1.1048	2.5541	3.5135	2.8109	2.8109	1.5370	2.5566	2.5566	3.4769	3.4769	2.6736	2.6736	3.0766
H2	1.1055		1.7942	1.7977	2.8175	3.8279	3.1758	2.6222	2.1857	2.9178	3.5115	3.7034	4.3671	2.7367	3.7619	3.8200
H3	1.1055	1.7942		1.7977	2.8175	3.8279	2.6222	3.1758	2.1857	3.5115	2.9178	4.3671	3.7034	3.7619	2.7367	3.8200
H4	1.1048	1.7977	1.7977		3.5011	4.3383	3.8144	3.8144	2.1724	2.6868	2.6868	3.7628	3.7628	2.5795	2.5795	2.8384
C5	2.5541	2.8175	2.8175	3.5011		1.1049	1.1056	1.1056	1.5307	2.6389	2.6389	2.7360	2.7360	3.3829	3.3829	3.4855
H6	3.5135	3.8279	3.8279	4.3383	1.1049		1.7943	1.7943	2.1839	2.8427	2.8427	2.5471	2.5471	3.7524	3.7524	3.5773
H7	2.8109	3.1758	2.6222	3.8144	1.1056	1.7943		1.7892	2.1785	3.5723	2.9925	3.7865	2.9994	4.3068	3.4504	4.1658
H8	2.8109	2.6222	3.1758	3.8144	1.1056	1.7943	1.7892		2.1785	2.9925	3.5723	2.9994	3.7865	3.4504	4.3068	4.1658
C9	1.5370	2.1857	2.1857	2.1724	1.5307	2.1839	2.1785	2.1785		1.5656	1.5656	2.2423	2.2423	2.2824	2.2824	2.1983
C10	2.5566	2.9178	3.5115	2.6868	2.6389	2.8427	3.5723	2.9925	1.5656		2.1274	1.1069	2.7525	1.1030	3.0192	1.5176
C11	2.5566	3.5115	2.9178	2.6868	2.6389	2.8427	2.9925	3.5723	1.5656	2.1274		2.7525	1.1069	3.0192	1.1030	1.5176
H12	3.4769	3.7034	4.3671	3.7628	2.7360	2.5471	3.7865	2.9994	2.2423	1.1069	2.7525		2.9854	1.8215	3.7951	2.1872
H13	3.4769	4.3671	3.7034	3.7628	2.7360	2.5471	2.9994	3.7865	2.2423	2.7525	1.1069	2.9854		3.7951	1.8215	2.1872
H14	2.6736	2.7367	3.7619	2.5795	3.3829	3.7524	4.3068	3.4504	2.2824	1.1030	3.0192	1.8215	3.7951		3.7131	2.1857
H15	2.6736	3.7619	2.7367	2.5795	3.3829	3.7524	3.4504	4.3068	2.2824	3.0192	1.1030	3.7951	1.8215	3.7131		2.1857
O16	3.0766	3.8200	3.8200	2.8384	3.4855	3.5773	4.1658	4.1658	2.1983	1.5176	1.5176	2.1872	2.1872	2.1857	2.1857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	112.727	C1	C9	C10	110.969
C1	C9	C11	110.969	H2	C1	H3	108.475
H2	C1	H4	108.843	H2	C1	C9	110.544
H3	C1	H4	108.843	H3	C1	C9	110.544
H4	C1	C9	109.549	C5	C9	C10	116.910
C5	C9	C11	116.910	H6	C5	H7	108.524
H6	C5	H8	108.524	H6	C5	C9	110.882
H7	C5	H8	108.017	H7	C5	C9	110.406
H8	C5	C9	110.406	C9	C10	H12	112.949
C9	C10	H14	116.504	C9	C10	O16	90.946
C9	C11	H13	112.949	C9	C11	H15	116.504
C9	C11	O16	90.946	C10	C9	C11	85.592
C10	O16	C11	88.999	H12	C10	H14	111.020
H12	C10	O16	111.945	H13	C11	H15	111.020
H13	C11	O16	111.945	H14	C10	O16	112.062
H15	C11	O16	112.062

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

using model chemistry: PBEPBE/3-21G

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	-0.556
2	H	0.201
3	H	0.201
4	H	0.214
5	C	-0.582
6	H	0.203
7	H	0.206
8	H	0.206
9	C	-0.229
10	C	-0.122
11	C	-0.122
12	H	0.195
13	H	0.195
14	H	0.201
15	H	0.201
16	O	-0.413

	x	y	z	Total
	0.514	2.097	0.000	2.159
CHELPG
AIM
ESP

	x	y	z
x	7.628	0.001	0.000
y	0.001	7.519	0.000
z	0.000	0.000	8.156

<r²>	161.446
(<r²>)^1/2	12.706

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

using model chemistry: PBEPBE/3-21G

States and conformations

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