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	hartrees
Energy at 0K	-271.676974
Energy at 298.15K	-271.688347
Nuclear repulsion energy	254.009618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3011	3000	41.99
2	A'	3009	2997	34.49
3	A'	2959	2947	110.02
4	A'	2948	2936	27.42
5	A'	2941	2929	18.71
6	A'	2923	2912	11.95
7	A'	1499	1493	1.19
8	A'	1469	1463	4.65
9	A'	1455	1449	3.33
10	A'	1388	1383	2.29
11	A'	1367	1361	6.79
12	A'	1334	1329	0.02
13	A'	1245	1240	1.59
14	A'	1215	1210	8.45
15	A'	1113	1109	0.30
16	A'	975	971	1.85
17	A'	942	938	1.40
18	A'	910	907	10.19
19	A'	891	888	3.18
20	A'	817	814	13.56
21	A'	614	612	0.70
22	A'	407	405	0.09
23	A'	335	333	0.11
24	A'	31	31	4.24
25	A"	3001	2989	68.40
26	A"	2996	2984	0.16
27	A"	2957	2946	4.21
28	A"	2913	2901	152.78
29	A"	1480	1474	7.83
30	A"	1467	1461	2.94
31	A"	1452	1446	0.01
32	A"	1273	1268	2.71
33	A"	1177	1172	0.17
34	A"	1121	1116	0.02
35	A"	1032	1028	0.02
36	A"	956	952	74.43
37	A"	917	913	0.22
38	A"	849	846	3.82
39	A"	381	380	0.95
40	A"	306	305	0.03
41	A"	247	246	0.07
42	A"	210	209	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.276	1.288	0.000
H2	-1.301	1.938	0.889
H3	-1.301	1.938	-0.889
H4	-2.192	0.679	0.000
C5	1.270	1.248	0.000
H6	2.165	0.608	0.000
H7	1.317	1.896	-0.889
H8	1.317	1.896	0.889
C9	-0.017	0.404	0.000
C10	-0.017	-0.756	1.049
C11	-0.017	-0.756	-1.049
H12	0.853	-0.795	1.724
H13	0.853	-0.795	-1.724
H14	-0.943	-0.854	1.641
H15	-0.943	-0.854	-1.641
O16	0.065	-1.778	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.1014	1.1014	1.0998	2.5464	3.5070	2.8077	2.8077	1.5379	2.6191	2.6191	3.4417	3.4417	2.7180	2.7180	3.3459
H2	1.1014		1.7774	1.7796	2.8070	3.8173	3.1653	2.6187	2.1889	2.9883	3.5578	3.5792	4.3520	2.9129	3.7840	4.0574
H3	1.1014	1.7774		1.7796	2.8070	3.8173	2.6187	3.1653	2.1889	3.5578	2.9883	4.3520	3.5792	3.7840	2.9129	4.0574
H4	1.0998	1.7796	1.7796		3.5086	4.3571	3.8188	3.8188	2.1921	2.8086	2.8086	3.7974	3.7974	2.5691	2.5691	3.3360
C5	2.5464	2.8070	2.8070	3.5086		1.0998	1.1013	1.1013	1.5393	2.6024	2.6024	2.7059	2.7059	3.4653	3.4653	3.2573
H6	3.5070	3.8173	3.8173	4.3571	1.0998		1.7799	1.7799	2.1913	2.7785	2.7785	2.5810	2.5810	3.8063	3.8063	3.1786
H7	2.8077	3.1653	2.6187	3.8188	1.1013	1.7799		1.7788	2.1900	3.5450	2.9726	3.7800	2.8554	4.3669	3.6376	3.9820
H8	2.8077	2.6187	3.1653	3.8188	1.1013	1.7799	1.7788		2.1900	2.9726	3.5450	2.8554	3.7800	3.6376	4.3669	3.9820
C9	1.5379	2.1889	2.1889	2.1921	1.5393	2.1913	2.1900	2.1900		1.5637	1.5637	2.2736	2.2736	2.2654	2.2654	2.1836
C10	2.6191	2.9883	3.5578	2.8086	2.6024	2.7785	3.5450	2.9726	1.5637		2.0975	1.1027	2.9068	1.1036	2.8463	1.4668
C11	2.6191	3.5578	2.9883	2.8086	2.6024	2.7785	2.9726	3.5450	1.5637	2.0975		2.9068	1.1027	2.8463	1.1036	1.4668
H12	3.4417	3.5792	4.3520	3.7974	2.7059	2.5810	3.7800	2.8554	2.2736	1.1027	2.9068		3.4488	1.7995	3.8153	2.1358
H13	3.4417	4.3520	3.5792	3.7974	2.7059	2.5810	2.8554	3.7800	2.2736	2.9068	1.1027	3.4488		3.8153	1.7995	2.1358
H14	2.7180	2.9129	3.7840	2.5691	3.4653	3.8063	4.3669	3.6376	2.2654	1.1036	2.8463	1.7995	3.8153		3.2819	2.1362
H15	2.7180	3.7840	2.9129	2.5691	3.4653	3.8063	3.6376	4.3669	2.2654	2.8463	1.1036	3.8153	1.7995	3.2819		2.1362
O16	3.3459	4.0574	4.0574	3.3360	3.2573	3.1786	3.9820	3.9820	2.1836	1.4668	1.4668	2.1358	2.1358	2.1362	2.1362

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.689	C1	C9	C10	115.222
C1	C9	C11	115.222	H2	C1	H3	107.583
H2	C1	H4	107.898	H2	C1	C9	110.984
H3	C1	H4	107.898	H3	C1	C9	110.984
H4	C1	C9	111.335	C5	C9	C10	113.996
C5	C9	C11	113.996	H6	C5	H7	107.931
H6	C5	H8	107.931	H6	C5	C9	111.170
H7	C5	H8	107.715	H7	C5	C9	110.973
H8	C5	C9	110.973	C9	C10	H12	115.939
C9	C10	H14	115.187	C9	C10	O16	92.144
C9	C11	H13	115.939	C9	C11	H15	115.187
C9	C11	O16	92.144	C10	C9	C11	84.237
C10	O16	C11	91.286	H12	C10	H14	109.300
H12	C10	O16	111.670	H13	C11	H15	109.300
H13	C11	O16	111.670	H14	C10	O16	111.638
H15	C11	O16	111.638

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

using model chemistry: BLYP/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	-0.225
2	H	0.101
3	H	0.101
4	H	0.103
5	C	-0.227
6	H	0.106
7	H	0.101
8	H	0.101
9	C	-0.341
10	C	0.097
11	C	0.097
12	H	0.086
13	H	0.086
14	H	0.083
15	H	0.083
16	O	-0.351

	x	y	z	Total
	-0.111	1.952	0.000	1.955
CHELPG
AIM
ESP

	x	y	z
x	8.944	0.003	0.000
y	0.003	9.007	0.000
z	0.000	0.000	9.273

<r²>	162.336
(<r²>)^1/2	12.741

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

using model chemistry: BLYP/6-311G**

States and conformations

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