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	hartrees
Energy at 0K	-271.604349
Energy at 298.15K	-271.616096
HF Energy	-271.604349
Nuclear repulsion energy	257.820125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	2983	30.79
2	A'	3148	2981	19.53
3	A'	3127	2962	58.10
4	A'	3075	2912	25.20
5	A'	3068	2905	2.79
6	A'	3066	2903	42.79
7	A'	1570	1487	1.43
8	A'	1534	1453	4.20
9	A'	1518	1437	3.28
10	A'	1448	1372	4.08
11	A'	1433	1357	7.20
12	A'	1410	1335	1.07
13	A'	1327	1257	0.17
14	A'	1299	1230	10.40
15	A'	1195	1132	2.67
16	A'	1063	1007	12.30
17	A'	1014	960	5.57
18	A'	971	920	2.68
19	A'	956	905	8.89
20	A'	854	809	7.61
21	A'	651	616	0.72
22	A'	406	385	0.20
23	A'	341	323	0.07
24	A'	128	121	5.72
25	A"	3150	2983	34.73
26	A"	3145	2978	9.47
27	A"	3126	2961	16.88
28	A"	3058	2896	95.86
29	A"	1549	1467	8.60
30	A"	1533	1452	2.64
31	A"	1518	1437	0.02
32	A"	1319	1250	2.20
33	A"	1246	1180	0.00
34	A"	1170	1108	0.15
35	A"	1100	1042	83.44
36	A"	1068	1012	0.57
37	A"	949	898	0.03
38	A"	900	853	3.03
39	A"	383	363	0.72
40	A"	312	296	0.41
41	A"	273	259	0.04
42	A"	217	205	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-1.264	1.291	0.000
H2	-1.276	1.936	0.886
H3	-1.276	1.936	-0.886
H4	-2.182	0.694	0.000
C5	1.255	1.217	0.000
H6	2.133	0.562	0.000
H7	1.307	1.858	-0.887
H8	1.307	1.858	0.887
C9	-0.030	0.401	0.000
C10	-0.030	-0.756	1.026
C11	-0.030	-0.756	-1.026
H12	0.808	-0.767	1.735
H13	0.808	-0.767	-1.735
H14	-0.972	-0.871	1.581
H15	-0.972	-0.871	-1.581
O16	0.114	-1.742	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0958	1.0958	1.0952	2.5199	3.4739	2.7776	2.7776	1.5209	2.6007	2.6007	3.3961	3.3961	2.6938	2.6938	3.3312
H2	1.0958		1.7713	1.7740	2.7767	3.7811	3.1336	2.5841	2.1665	2.9697	3.5291	3.5170	4.3029	2.9076	3.7489	4.0306
H3	1.0958	1.7713		1.7740	2.7767	3.7811	2.5841	3.1336	2.1665	3.5291	2.9697	4.3029	3.5170	3.7489	2.9076	4.0306
H4	1.0952	1.7740	1.7740		3.4765	4.3167	3.7831	3.7831	2.1713	2.7899	2.7899	3.7523	3.7523	2.5319	2.5319	3.3474
C5	2.5199	2.7767	2.7767	3.4765		1.0953	1.0958	1.0958	1.5227	2.5687	2.5687	2.6728	2.6728	3.4377	3.4377	3.1714
H6	3.4739	3.7811	3.7811	4.3167	1.0953		1.7751	1.7751	2.1693	2.7330	2.7330	2.5553	2.5553	3.7672	3.7672	3.0632
H7	2.7776	3.1336	2.5841	3.7831	1.0958	1.7751		1.7737	2.1677	3.5047	2.9399	3.7434	2.8035	4.3279	3.6227	3.8953
H8	2.7776	2.5841	3.1336	3.7831	1.0958	1.7751	1.7737		2.1677	2.9399	3.5047	2.8035	3.7434	3.6227	4.3279	3.8953
C9	1.5209	2.1665	2.1665	2.1713	1.5227	2.1693	2.1677	2.1677		1.5463	1.5463	2.2527	2.2527	2.2366	2.2366	2.1477
C10	2.6007	2.9697	3.5291	2.7899	2.5687	2.7330	3.5047	2.9399	1.5463		2.0524	1.0976	2.8854	1.0988	2.7741	1.4305
C11	2.6007	3.5291	2.9697	2.7899	2.5687	2.7330	2.9399	3.5047	1.5463	2.0524		2.8854	1.0976	2.7741	1.0988	1.4305
H12	3.3961	3.5170	4.3029	3.7523	2.6728	2.5553	3.7434	2.8035	2.2527	1.0976	2.8854		3.4694	1.7896	3.7644	2.1076
H13	3.3961	4.3029	3.5170	3.7523	2.6728	2.5553	2.8035	3.7434	2.2527	2.8854	1.0976	3.4694		3.7644	1.7896	2.1076
H14	2.6938	2.9076	3.7489	2.5319	3.4377	3.7672	4.3279	3.6227	2.2366	1.0988	2.7741	1.7896	3.7644		3.1613	2.1065
H15	2.6938	3.7489	2.9076	2.5319	3.4377	3.7672	3.6227	4.3279	2.2366	2.7741	1.0988	3.7644	1.7896	3.1613		2.1065
O16	3.3312	4.0306	4.0306	3.3474	3.1714	3.0632	3.8953	3.8953	2.1477	1.4305	1.4305	2.1076	2.1076	2.1065	2.1065

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.771	C1	C9	C10	115.961
C1	C9	C11	115.961	H2	C1	H3	107.847
H2	C1	H4	108.130	H2	C1	C9	110.731
H3	C1	H4	108.130	H3	C1	C9	110.731
H4	C1	C9	111.149	C5	C9	C10	113.639
C5	C9	C11	113.639	H6	C5	H7	108.217
H6	C5	H8	108.217	H6	C5	C9	110.852
H7	C5	H8	108.050	H7	C5	C9	110.700
H8	C5	C9	110.700	C9	C10	H12	115.825
C9	C10	H14	114.402	C9	C10	O16	92.269
C9	C11	H13	115.825	C9	C11	H15	114.402
C9	C11	O16	92.269	C10	C9	C11	83.154
C10	O16	C11	91.675	H12	C10	H14	109.130
H12	C10	O16	112.287	H13	C11	H15	109.130
H13	C11	O16	112.287	H14	C10	O16	112.114
H15	C11	O16	112.114

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

using model chemistry: M06-2X/6-31G*

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	-0.486
2	H	0.162
3	H	0.162
4	H	0.160
5	C	-0.484
6	H	0.172
7	H	0.159
8	H	0.159
9	C	-0.031
10	C	-0.022
11	C	-0.022
12	H	0.154
13	H	0.154
14	H	0.144
15	H	0.144
16	O	-0.525

	x	y	z	Total
	-0.481	1.998	0.000	2.055
CHELPG
AIM
ESP

	x	y	z
x	7.879	0.047	0.000
y	0.047	7.760	0.000
z	0.000	0.000	8.228

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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