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	hartrees
Energy at 0K	-271.708983
Energy at 298.15K	-271.720649
Nuclear repulsion energy	257.165772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3006	32.02
2	A'	3134	3003	28.29
3	A'	3095	2966	69.51
4	A'	3050	2923	23.22
5	A'	3043	2916	26.58
6	A'	3039	2912	15.76
7	A'	1525	1461	2.37
8	A'	1488	1426	3.88
9	A'	1471	1410	3.03
10	A'	1408	1350	4.19
11	A'	1395	1337	10.84
12	A'	1379	1322	1.06
13	A'	1305	1251	0.45
14	A'	1271	1218	7.20
15	A'	1162	1114	1.07
16	A'	1037	994	8.24
17	A'	990	949	12.46
18	A'	958	918	3.16
19	A'	942	903	5.25
20	A'	855	820	11.05
21	A'	650	623	0.69
22	A'	412	395	0.02
23	A'	344	330	0.11
24	A'	75	72	5.85
25	A"	3126	2995	54.17
26	A"	3122	2991	0.02
27	A"	3094	2965	9.01
28	A"	3030	2904	133.38
29	A"	1504	1441	2.69
30	A"	1486	1424	9.33
31	A"	1466	1405	0.01
32	A"	1300	1246	0.27
33	A"	1221	1171	0.16
34	A"	1154	1106	0.08
35	A"	1059	1015	81.46
36	A"	1051	1008	0.38
37	A"	932	893	0.05
38	A"	895	858	3.41
39	A"	390	373	0.71
40	A"	314	301	0.17
41	A"	260	249	0.08
42	A"	211	202	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.265	1.300	0.000
H2	-1.273	1.949	0.886
H3	-1.273	1.949	-0.886
H4	-2.193	0.716	0.000
C5	1.251	1.201	0.000
H6	2.126	0.538	0.000
H7	1.312	1.845	-0.888
H8	1.312	1.845	0.888
C9	-0.042	0.400	0.000
C10	-0.042	-0.752	1.029
C11	-0.042	-0.752	-1.029
H12	0.774	-0.755	1.766
H13	0.774	-0.755	-1.766
H14	-1.002	-0.904	1.547
H15	-1.002	-0.904	-1.547
O16	0.161	-1.738	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0987	1.0987	1.0972	2.5178	3.4752	2.7797	2.7797	1.5183	2.6010	2.6010	3.3909	3.3909	2.7059	2.7059	3.3560
H2	1.0987		1.7725	1.7761	2.7781	3.7855	3.1374	2.5877	2.1684	2.9720	3.5329	3.5040	4.3056	2.9417	3.7600	4.0545
H3	1.0987	1.7725		1.7761	2.7781	3.7855	2.5877	3.1374	2.1684	3.5329	2.9720	4.3056	3.5040	3.7600	2.9417	4.0545
H4	1.0972	1.7761	1.7761		3.4784	4.3228	3.7886	3.7886	2.1740	2.7999	2.7999	3.7529	3.7529	2.5368	2.5368	3.4004
C5	2.5178	2.7781	2.7781	3.4784		1.0973	1.0986	1.0986	1.5214	2.5583	2.5583	2.6779	2.6779	3.4498	3.4498	3.1340
H6	3.4752	3.7855	3.7855	4.3228	1.0973		1.7768	1.7768	2.1727	2.7250	2.7250	2.5729	2.5729	3.7762	3.7762	3.0067
H7	2.7797	3.1374	2.5877	3.7886	1.0986	1.7768		1.7755	2.1708	3.5006	2.9325	3.7539	2.7968	4.3409	3.6538	3.8664
H8	2.7797	2.5877	3.1374	3.7886	1.0986	1.7768	1.7755		2.1708	2.9325	3.5006	2.7968	3.7539	3.6538	4.3409	3.8664
C9	1.5183	2.1684	2.1684	2.1740	1.5214	2.1727	2.1708	2.1708		1.5445	1.5445	2.2622	2.2622	2.2394	2.2394	2.1471
C10	2.6010	2.9720	3.5329	2.7999	2.5583	2.7250	3.5006	2.9325	1.5445		2.0584	1.0993	2.9117	1.1012	2.7534	1.4396
C11	2.6010	3.5329	2.9720	2.7999	2.5583	2.7250	2.9325	3.5006	1.5445	2.0584		2.9117	1.0993	2.7534	1.1012	1.4396
H12	3.3909	3.5040	4.3056	3.7529	2.6779	2.5729	3.7539	2.7968	2.2622	1.0993	2.9117		3.5316	1.7956	3.7617	2.1115
H13	3.3909	4.3056	3.5040	3.7529	2.6779	2.5729	2.7968	3.7539	2.2622	2.9117	1.0993	3.5316		3.7617	1.7956	2.1115
H14	2.7059	2.9417	3.7600	2.5368	3.4498	3.7762	4.3409	3.6538	2.2394	1.1012	2.7534	1.7956	3.7617		3.0939	2.1075
H15	2.7059	3.7600	2.9417	2.5368	3.4498	3.7762	3.6538	4.3409	2.2394	2.7534	1.1012	3.7617	1.7956	3.0939		2.1075
O16	3.3560	4.0545	4.0545	3.4004	3.1340	3.0067	3.8664	3.8664	2.1471	1.4396	1.4396	2.1115	2.1115	2.1075	2.1075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.854	C1	C9	C10	116.246
C1	C9	C11	116.246	H2	C1	H3	107.544
H2	C1	H4	107.965	H2	C1	C9	110.893
H3	C1	H4	107.965	H3	C1	C9	110.893
H4	C1	C9	111.426	C5	C9	C10	113.115
C5	C9	C11	113.115	H6	C5	H7	108.030
H6	C5	H8	108.030	H6	C5	C9	111.101
H7	C5	H8	107.812	H7	C5	C9	110.868
H8	C5	C9	110.868	C9	C10	H12	116.656
C9	C10	H14	114.608	C9	C10	O16	91.959
C9	C11	H13	116.656	C9	C11	H15	114.608
C9	C11	O16	91.959	C10	C9	C11	83.572
C10	O16	C11	91.272	H12	C10	H14	109.368
H12	C10	O16	111.840	H13	C11	H15	109.368
H13	C11	O16	111.840	H14	C10	O16	111.393
H15	C11	O16	111.393

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.522
2	H	-0.044
3	H	-0.044
4	H	-0.181
5	C	0.596
6	H	-0.141
7	H	-0.072
8	H	-0.072
9	C	-0.901
10	C	1.230
11	C	1.230
12	H	-0.321
13	H	-0.321
14	H	-0.382
15	H	-0.382
16	O	-0.716

	x	y	z	Total
	-0.325	2.007	0.000	2.033
CHELPG
AIM
ESP

	x	y	z
x	9.414	-0.014	0.000
y	-0.014	9.709	0.000
z	0.000	0.000	9.589

<r²>	158.619
(<r²>)^1/2	12.594

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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