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	hartrees
Energy at 0K	-271.694194
Energy at 298.15K	-271.705913
Nuclear repulsion energy	257.445534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	2993	27.34
2	A'	3141	2989	29.98
3	A'	3102	2953	67.40
4	A'	3059	2911	23.15
5	A'	3053	2906	34.35
6	A'	3045	2898	20.42
7	A'	1542	1467	3.54
8	A'	1514	1441	4.75
9	A'	1496	1424	4.68
10	A'	1430	1361	5.07
11	A'	1413	1345	12.34
12	A'	1391	1324	0.39
13	A'	1311	1248	0.53
14	A'	1282	1220	8.93
15	A'	1177	1120	1.23
16	A'	1044	994	9.80
17	A'	998	950	11.69
18	A'	967	920	3.76
19	A'	943	898	7.56
20	A'	853	812	9.45
21	A'	649	618	0.62
22	A'	404	385	0.07
23	A'	345	329	0.10
24	A'	90	85	6.70
25	A"	3135	2984	47.80
26	A"	3131	2980	5.26
27	A"	3102	2952	13.18
28	A"	3036	2890	125.33
29	A"	1526	1452	8.43
30	A"	1509	1436	6.00
31	A"	1495	1423	0.08
32	A"	1314	1250	1.07
33	A"	1235	1175	0.07
34	A"	1166	1109	0.13
35	A"	1072	1020	86.14
36	A"	1062	1010	0.35
37	A"	942	897	0.03
38	A"	898	855	3.21
39	A"	393	374	0.98
40	A"	313	298	0.25
41	A"	278	265	0.02
42	A"	227	216	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.096	1.454	0.000
H2	-1.021	2.097	0.883
H3	-1.021	2.097	-0.883
H4	-2.090	0.997	0.000
C5	1.387	1.031	0.000
H6	2.167	0.264	0.000
H7	1.531	1.660	-0.885
H8	1.531	1.660	0.885
C9	0.000	0.402	0.000
C10	-0.142	-0.743	1.026
C11	-0.142	-0.743	-1.026
H12	0.649	-0.834	1.779
H13	0.649	-0.834	-1.779
H14	-1.122	-0.788	1.519
H15	-1.122	-0.788	-1.519
O16	-0.025	-1.742	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0951	1.0951	1.0939	2.5188	3.4730	2.7793	2.7793	1.5189	2.6056	2.6056	3.3825	3.3825	2.7082	2.7082	3.3703
H2	1.0951		1.7666	1.7696	2.7777	3.7819	3.1351	2.5891	2.1669	2.9763	3.5332	3.4898	4.2970	2.9557	3.7556	4.0629
H3	1.0951	1.7666		1.7696	2.7777	3.7819	2.5891	3.1351	2.1669	3.5332	2.9763	4.2970	3.4898	3.7556	2.9557	4.0629
H4	1.0939	1.7696	1.7696		3.4773	4.3197	3.7858	3.7858	2.1730	2.8065	2.8065	3.7440	3.7440	2.5363	2.5363	3.4303
C5	2.5188	2.7777	2.7777	3.4773		1.0938	1.0948	1.0948	1.5235	2.5573	2.5573	2.6812	2.6812	3.4515	3.4515	3.1120
H6	3.4730	3.7819	3.7819	4.3197	1.0938		1.7708	1.7708	2.1717	2.7203	2.7203	2.5839	2.5839	3.7726	3.7726	2.9716
H7	2.7793	3.1351	2.5891	3.7858	1.0948	1.7708		1.7692	2.1702	3.4964	2.9317	3.7540	2.7926	4.3369	3.6650	3.8441
H8	2.7793	2.5891	3.1351	3.7858	1.0948	1.7708	1.7692		2.1702	2.9317	3.4964	2.7926	3.7540	3.6650	4.3369	3.8441
C9	1.5189	2.1669	2.1669	2.1730	1.5235	2.1717	2.1702	2.1702		1.5440	1.5440	2.2610	2.2610	2.2320	2.2320	2.1438
C10	2.6056	2.9763	3.5332	2.8065	2.5573	2.7203	3.4964	2.9317	1.5440		2.0521	1.0955	2.9156	1.0978	2.7278	1.4366
C11	2.6056	3.5332	2.9763	2.8065	2.5573	2.7203	2.9317	3.4964	1.5440	2.0521		2.9156	1.0955	2.7278	1.0978	1.4366
H12	3.3825	3.4898	4.2970	3.7440	2.6812	2.5839	3.7540	2.7926	2.2610	1.0955	2.9156		3.5577	1.7899	3.7436	2.1077
H13	3.3825	4.2970	3.4898	3.7440	2.6812	2.5839	2.7926	3.7540	2.2610	2.9156	1.0955	3.5577		3.7436	1.7899	2.1077
H14	2.7082	2.9557	3.7556	2.5363	3.4515	3.7726	4.3369	3.6650	2.2320	1.0978	2.7278	1.7899	3.7436		3.0386	2.1026
H15	2.7082	3.7556	2.9557	2.5363	3.4515	3.7726	3.6650	4.3369	2.2320	2.7278	1.0978	3.7436	1.7899	3.0386		2.1026
O16	3.3703	4.0629	4.0629	3.4303	3.1120	2.9716	3.8441	3.8441	2.1438	1.4366	1.4366	2.1077	2.1077	2.1026	2.1026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.764	C1	C9	C10	116.571
C1	C9	C11	116.571	H2	C1	H3	107.528
H2	C1	H4	107.881	H2	C1	C9	110.941
H3	C1	H4	107.881	H3	C1	C9	110.941
H4	C1	C9	111.503	C5	C9	C10	112.958
C5	C9	C11	112.958	H6	C5	H7	108.012
H6	C5	H8	108.012	H6	C5	C9	111.079
H7	C5	H8	107.795	H7	C5	C9	110.904
H8	C5	C9	110.904	C9	C10	H12	116.859
C9	C10	H14	114.258	C9	C10	O16	91.915
C9	C11	H13	116.859	C9	C11	H15	114.258
C9	C11	O16	91.915	C10	C9	C11	83.294
C10	O16	C11	91.158	H12	C10	H14	109.385
H12	C10	O16	111.990	H13	C11	H15	109.385
H13	C11	O16	111.990	H14	C10	O16	111.424
H15	C11	O16	111.424

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.627
2	H	0.169
3	H	0.169
4	H	0.167
5	C	-0.635
6	H	0.176
7	H	0.168
8	H	0.168
9	C	0.386
10	C	-0.169
11	C	-0.169
12	H	0.149
13	H	0.149
14	H	0.143
15	H	0.143
16	O	-0.387

	x	y	z	Total
	-0.133	2.212	0.000	2.216
CHELPG
AIM
ESP

<r²>	158.465
(<r²>)^1/2	12.588

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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