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	hartrees
Energy at 0K	-271.401061
Energy at 298.15K	-271.412472
Nuclear repulsion energy	255.698493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3050	3018	27.59
2	A'	3047	3016	20.66
3	A'	2974	2943	77.09
4	A'	2967	2936	26.18
5	A'	2962	2932	15.70
6	A'	2923	2893	27.91
7	A'	1484	1468	1.52
8	A'	1454	1439	2.80
9	A'	1436	1421	2.68
10	A'	1371	1357	1.97
11	A'	1349	1336	6.57
12	A'	1332	1319	0.23
13	A'	1258	1245	1.23
14	A'	1231	1218	9.99
15	A'	1121	1110	0.46
16	A'	1000	990	3.45
17	A'	953	943	7.05
18	A'	927	918	2.26
19	A'	907	898	6.24
20	A'	825	817	7.95
21	A'	625	619	0.58
22	A'	393	389	0.12
23	A'	326	322	0.14
24	A'	66	65	3.60
25	A"	3041	3010	42.93
26	A"	3037	3006	0.03
27	A"	2973	2942	17.13
28	A"	2911	2881	123.23
29	A"	1464	1448	7.60
30	A"	1448	1433	1.60
31	A"	1432	1417	0.05
32	A"	1261	1248	1.43
33	A"	1180	1168	0.46
34	A"	1123	1111	0.08
35	A"	1024	1014	0.26
36	A"	1012	1001	77.26
37	A"	907	898	0.01
38	A"	864	855	3.80
39	A"	374	370	0.50
40	A"	299	296	0.14
41	A"	251	248	0.01
42	A"	205	203	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.272	1.313	0.000
H2	-1.281	1.967	0.889
H3	-1.281	1.967	-0.889
H4	-2.207	0.729	0.000
C5	1.259	1.200	0.000
H6	2.132	0.527	0.000
H7	1.328	1.847	-0.891
H8	1.328	1.847	0.891
C9	-0.047	0.404	0.000
C10	-0.047	-0.757	1.033
C11	-0.047	-0.757	-1.033
H12	0.764	-0.751	1.785
H13	0.764	-0.751	-1.785
H14	-1.016	-0.908	1.550
H15	-1.016	-0.908	-1.550
O16	0.175	-1.748	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.1036	1.1036	1.1024	2.5334	3.4933	2.8002	2.8002	1.5255	2.6180	2.6180	3.4051	3.4051	2.7206	2.7206	3.3860
H2	1.1036		1.7787	1.7831	2.7980	3.8092	3.1612	2.6120	2.1806	2.9937	3.5548	3.5174	4.3270	2.9614	3.7795	4.0878
H3	1.1036	1.7787		1.7831	2.7980	3.8092	2.6120	3.1612	2.1806	3.5548	2.9937	4.3270	3.5174	3.7795	2.9614	4.0878
H4	1.1024	1.7831	1.7831		3.4979	4.3435	3.8136	3.8136	2.1846	2.8184	2.8184	3.7693	3.7693	2.5500	2.5500	3.4370
C5	2.5334	2.7980	2.7980	3.4979		1.1025	1.1036	1.1036	1.5293	2.5698	2.5698	2.6909	2.6909	3.4675	3.4675	3.1412
H6	3.4933	3.8092	3.8092	4.3435	1.1025		1.7843	1.7843	2.1820	2.7316	2.7316	2.5867	2.5867	3.7908	3.7908	3.0005
H7	2.8002	3.1612	2.6120	3.8136	1.1036	1.7843		1.7824	2.1837	3.5181	2.9487	3.7730	2.8055	4.3645	3.6773	3.8796
H8	2.8002	2.6120	3.1612	3.8136	1.1036	1.7843	1.7824		2.1837	2.9487	3.5181	2.8055	3.7730	3.6773	4.3645	3.8796
C9	1.5255	2.1806	2.1806	2.1846	1.5293	2.1820	2.1837	2.1837		1.5542	1.5542	2.2759	2.2759	2.2504	2.2504	2.1636
C10	2.6180	2.9937	3.5548	2.8184	2.5698	2.7316	3.5181	2.9487	1.5542		2.0659	1.1062	2.9326	1.1089	2.7632	1.4485
C11	2.6180	3.5548	2.9937	2.8184	2.5698	2.7316	2.9487	3.5181	1.5542	2.0659		2.9326	1.1062	2.7632	1.1089	1.4485
H12	3.4051	3.5174	4.3270	3.7693	2.6909	2.5867	3.7730	2.8055	2.2759	1.1062	2.9326		3.5705	1.8025	3.7841	2.1278
H13	3.4051	4.3270	3.5174	3.7693	2.6909	2.5867	2.8055	3.7730	2.2759	2.9326	1.1062	3.5705		3.7841	1.8025	2.1278
H14	2.7206	2.9614	3.7795	2.5500	3.4675	3.7908	4.3645	3.6773	2.2504	1.1089	2.7632	1.8025	3.7841		3.1006	2.1280
H15	2.7206	3.7795	2.9614	2.5500	3.4675	3.7908	3.6773	4.3645	2.2504	2.7632	1.1089	3.7841	1.8025	3.1006		2.1280
O16	3.3860	4.0878	4.0878	3.4370	3.1412	3.0005	3.8796	3.8796	2.1636	1.4485	1.4485	2.1278	2.1278	2.1280	2.1280

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	112.053	C1	C9	C10	116.436
C1	C9	C11	116.436	H2	C1	H3	107.380
H2	C1	H4	107.856	H2	C1	C9	111.061
H3	C1	H4	107.856	H3	C1	C9	111.061
H4	C1	C9	111.450	C5	C9	C10	112.892
C5	C9	C11	112.892	H6	C5	H7	107.964
H6	C5	H8	107.964	H6	C5	C9	110.972
H7	C5	H8	107.721	H7	C5	C9	111.038
H8	C5	C9	111.038	C9	C10	H12	116.618
C9	C10	H14	114.309	C9	C10	O16	92.130
C9	C11	H13	116.618	C9	C11	H15	114.309
C9	C11	O16	92.130	C10	C9	C11	83.307
C10	O16	C11	90.977	H12	C10	H14	108.918
H12	C10	O16	112.096	H13	C11	H15	108.918
H13	C11	O16	112.096	H14	C10	O16	111.942
H15	C11	O16	111.942

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

using model chemistry: PBEPBE/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	-0.490
2	H	0.128
3	H	0.128
4	H	0.128
5	C	-0.474
6	H	0.135
7	H	0.125
8	H	0.125
9	C	0.288
10	C	-0.131
11	C	-0.131
12	H	0.106
13	H	0.106
14	H	0.098
15	H	0.098
16	O	-0.240

	x	y	z	Total
	-0.268	1.749	0.000	1.770
CHELPG
AIM
ESP

	x	y	z
x	8.526	0.025	0.000
y	0.025	8.477	0.000
z	0.000	0.000	8.738

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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