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	hartrees
Energy at 0K	-270.252961
Energy at 298.15K	-270.264517
Nuclear repulsion energy	253.486749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3113	3004	61.51
2	A'	3111	3002	42.93
3	A'	3103	2994	24.25
4	A'	3057	2950	5.60
5	A'	3042	2935	22.73
6	A'	3038	2932	17.32
7	A'	1588	1532	0.95
8	A'	1567	1512	5.21
9	A'	1553	1499	4.61
10	A'	1471	1420	3.73
11	A'	1452	1401	12.44
12	A'	1363	1315	2.32
13	A'	1308	1262	1.64
14	A'	1274	1229	5.76
15	A'	1105	1066	0.07
16	A'	1014	979	0.43
17	A'	1004	969	1.63
18	A'	944	911	0.36
19	A'	916	884	2.22
20	A'	821	792	11.25
21	A'	624	602	0.55
22	A'	406	392	0.03
23	A'	344	332	0.32
24	A'	20	20	5.52
25	A"	3105	2996	42.44
26	A"	3104	2995	4.51
27	A"	3097	2989	0.84
28	A"	3044	2937	94.62
29	A"	1576	1521	12.27
30	A"	1557	1502	0.37
31	A"	1552	1498	0.00
32	A"	1294	1248	10.91
33	A"	1242	1199	2.32
34	A"	1131	1091	0.00
35	A"	1087	1049	0.04
36	A"	966	932	5.66
37	A"	958	925	44.57
38	A"	877	846	8.45
39	A"	390	376	0.45
40	A"	321	309	0.09
41	A"	274	264	0.02
42	A"	239	231	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.358	1.118	0.000
H2	-1.457	1.753	0.889
H3	-1.457	1.753	-0.889
H4	-2.176	0.389	0.000
C5	1.169	1.394	0.000
H6	2.129	0.866	0.000
H7	1.127	2.037	-0.888
H8	1.127	2.037	0.888
C9	0.000	0.404	0.000
C10	0.090	-0.737	1.067
C11	0.090	-0.737	-1.067
H12	1.038	-0.764	1.613
H13	1.038	-0.764	-1.613
H14	-0.755	-0.800	1.759
H15	-0.755	-0.800	-1.759
O16	0.025	-1.795	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0968	1.0968	1.0958	2.5418	3.4960	2.7938	2.7938	1.5343	2.5835	2.5835	3.4476	3.4476	2.6711	2.6711	3.2248
H2	1.0968		1.7774	1.7796	2.7957	3.7999	3.1485	2.5996	2.1759	2.9367	3.5239	3.6178	4.3386	2.7869	3.7442	3.9468
H3	1.0968	1.7774		1.7796	2.7957	3.7999	2.5996	3.1485	2.1759	3.5239	2.9367	4.3386	3.6178	3.7442	2.7869	3.9468
H4	1.0958	1.7796	1.7796		3.4925	4.3311	3.7961	3.7961	2.1760	2.7457	2.7457	3.7766	3.7766	2.5544	2.5544	3.1008
C5	2.5418	2.7957	2.7957	3.4925		1.0958	1.0969	1.0969	1.5318	2.6159	2.6159	2.6974	2.6974	3.4069	3.4069	3.3878
H6	3.4960	3.7999	3.7999	4.3311	1.0958		1.7788	1.7788	2.1784	2.8044	2.8044	2.5393	2.5393	3.7662	3.7662	3.3919
H7	2.7938	3.1485	2.5996	3.7961	1.0969	1.7788		1.7754	2.1735	3.5480	2.9664	3.7559	2.8945	4.3117	3.5136	4.0846
H8	2.7938	2.5996	3.1485	3.7961	1.0969	1.7788	1.7754		2.1735	2.9664	3.5480	2.8945	3.7559	3.5136	4.3117	4.0846
C9	1.5343	2.1759	2.1759	2.1760	1.5318	2.1784	2.1735	2.1735		1.5644	1.5644	2.2460	2.2460	2.2610	2.2610	2.1990
C10	2.5835	2.9367	3.5239	2.7457	2.6159	2.8044	3.5480	2.9664	1.5644		2.1341	1.0949	2.8435	1.0937	2.9502	1.5043
C11	2.5835	3.5239	2.9367	2.7457	2.6159	2.8044	2.9664	3.5480	1.5644	2.1341		2.8435	1.0949	2.9502	1.0937	1.5043
H12	3.4476	3.6178	4.3386	3.7766	2.6974	2.5393	3.7559	2.8945	2.2460	1.0949	2.8435		3.2269	1.7996	3.8197	2.1663
H13	3.4476	4.3386	3.6178	3.7766	2.6974	2.5393	2.8945	3.7559	2.2460	2.8435	1.0949	3.2269		3.8197	1.7996	2.1663
H14	2.6711	2.7869	3.7442	2.5544	3.4069	3.7662	4.3117	3.5136	2.2610	1.0937	2.9502	1.7996	3.8197		3.5177	2.1664
H15	2.6711	3.7442	2.7869	2.5544	3.4069	3.7662	3.5136	4.3117	2.2610	2.9502	1.0937	3.8197	1.7996	3.5177		2.1664
O16	3.2248	3.9468	3.9468	3.1008	3.3878	3.3919	4.0846	4.0846	2.1990	1.5043	1.5043	2.1663	2.1663	2.1664	2.1664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.992	C1	C9	C10	112.961
C1	C9	C11	112.961	H2	C1	H3	108.243
H2	C1	H4	108.517	H2	C1	C9	110.474
H3	C1	H4	108.517	H3	C1	C9	110.474
H4	C1	C9	110.544	C5	C9	C10	115.306
C5	C9	C11	115.306	H6	C5	H7	108.439
H6	C5	H8	108.439	H6	C5	C9	110.912
H7	C5	H8	108.058	H7	C5	C9	110.454
H8	C5	C9	110.454	C9	C10	H12	114.085
C9	C10	H14	115.410	C9	C10	O16	91.526
C9	C11	H13	114.085	C9	C11	H15	115.410
C9	C11	O16	91.526	C10	C9	C11	86.012
C10	O16	C11	90.363	H12	C10	H14	110.612
H12	C10	O16	111.941	H13	C11	H15	110.612
H13	C11	O16	111.941	H14	C10	O16	112.029
H15	C11	O16	112.029

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

using model chemistry: B3LYP/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	ESP
1	C	-0.523	-0.530
2	H	0.189	0.142
3	H	0.189	0.142
4	H	0.197	0.147
5	C	-0.534	-0.579
6	H	0.192	0.155
7	H	0.191	0.155
8	H	0.191	0.155
9	C	-0.226	0.209
10	C	-0.071	0.187
11	C	-0.071	0.187
12	H	0.185	0.018
13	H	0.185	0.018
14	H	0.187	0.027
15	H	0.187	0.027
16	O	-0.465	-0.462

	x	y	z	Total
	0.042	2.345	0.000	2.345
CHELPG
AIM
ESP	0.037	2.346	0.000	2.346

	x	y	z
x	7.284	0.002	-0.001
y	0.002	7.340	-0.001
z	-0.001	-0.001	7.979

<r²>	161.730
(<r²>)^1/2	12.717

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

using model chemistry: B3LYP/3-21G

States and conformations

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