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	hartrees
Energy at 0K	-270.119360
Energy at 298.15K	-270.131173
HF Energy	-270.119360
Nuclear repulsion energy	254.694235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	2997	66.83
2	A'	3151	2984	10.70
3	A'	3115	2950	12.54
4	A'	3090	2927	0.39
5	A'	3084	2921	14.48
6	A'	3044	2883	12.49
7	A'	1595	1511	1.13
8	A'	1570	1487	6.91
9	A'	1553	1471	5.10
10	A'	1480	1402	6.96
11	A'	1453	1376	16.93
12	A'	1384	1311	4.33
13	A'	1332	1262	0.72
14	A'	1295	1227	4.30
15	A'	1141	1080	0.25
16	A'	1038	983	1.58
17	A'	1019	965	1.09
18	A'	986	934	0.96
19	A'	937	887	5.37
20	A'	834	790	11.90
21	A'	637	603	0.69
22	A'	415	393	0.14
23	A'	344	326	0.31
24	A'	82	78	7.54
25	A"	3165	2998	17.60
26	A"	3160	2993	1.38
27	A"	3127	2962	14.50
28	A"	3081	2918	59.90
29	A"	1580	1497	11.81
30	A"	1564	1481	2.12
31	A"	1553	1471	0.62
32	A"	1308	1239	10.21
33	A"	1258	1191	0.97
34	A"	1141	1081	0.08
35	A"	1096	1038	0.07
36	A"	1010	956	48.27
37	A"	977	925	0.11
38	A"	897	849	6.32
39	A"	398	377	0.34
40	A"	332	315	0.33
41	A"	298	282	0.10
42	A"	266	252	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.274	1.329	0.000
H2	-1.262	1.972	0.888
H3	-1.262	1.972	-0.888
H4	-2.205	0.752	0.000
C5	1.261	1.169	0.000
H6	2.101	0.466	0.000
H7	1.333	1.806	-0.889
H8	1.333	1.806	0.889
C9	-0.063	0.403	0.000
C10	-0.063	-0.742	1.059
C11	-0.063	-0.742	-1.059
H12	0.725	-0.697	1.814
H13	0.725	-0.697	-1.814
H14	-1.042	-0.907	1.520
H15	-1.042	-0.907	-1.520
O16	0.227	-1.758	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0960	1.0960	1.0951	2.5400	3.4839	2.7955	2.7955	1.5247	2.6229	2.6229	3.3753	3.3753	2.7136	2.7136	3.4323
H2	1.0960		1.7750	1.7789	2.7926	3.7905	3.1496	2.6005	2.1652	2.9724	3.5491	3.4542	4.2863	2.9557	3.7593	4.1128
H3	1.0960	1.7750		1.7789	2.7926	3.7905	2.6005	3.1496	2.1652	3.5491	2.9724	4.2863	3.4542	3.7593	2.9557	4.1128
H4	1.0951	1.7789	1.7789		3.4908	4.3157	3.7970	3.7970	2.1701	2.8183	2.8183	3.7384	3.7384	2.5329	2.5329	3.4946
C5	2.5400	2.7926	2.7926	3.4908		1.0954	1.0961	1.0961	1.5298	2.5551	2.5551	2.6573	2.6573	3.4528	3.4528	3.1040
H6	3.4839	3.7905	3.7905	4.3157	1.0954		1.7818	1.7818	2.1653	2.6959	2.6959	2.5572	2.5572	3.7517	3.7517	2.9087
H7	2.7955	3.1496	2.6005	3.7970	1.0961	1.7818		1.7787	2.1698	3.4984	2.9104	3.7340	2.7366	4.3361	3.6599	3.8356
H8	2.7955	2.6005	3.1496	3.7970	1.0961	1.7818	1.7787		2.1698	2.9104	3.4984	2.7366	3.7340	3.6599	4.3361	3.8356
C9	1.5247	2.1652	2.1652	2.1701	1.5298	2.1653	2.1698	2.1698		1.5600	1.5600	2.2632	2.2632	2.2323	2.2323	2.1798
C10	2.6229	2.9724	3.5491	2.8183	2.5551	2.6959	3.4984	2.9104	1.5600		2.1186	1.0922	2.9799	1.0941	2.7637	1.4956
C11	2.6229	3.5491	2.9724	2.8183	2.5551	2.6959	2.9104	3.4984	1.5600	2.1186		2.9799	1.0922	2.7637	1.0941	1.4956
H12	3.3753	3.4542	4.2863	3.7384	2.6573	2.5572	3.7340	2.7366	2.2632	1.0922	2.9799		3.6283	1.8032	3.7792	2.1597
H13	3.3753	4.2863	3.4542	3.7384	2.6573	2.5572	2.7366	3.7340	2.2632	2.9799	1.0922	3.6283		3.7792	1.8032	2.1597
H14	2.7136	2.9557	3.7593	2.5329	3.4528	3.7517	4.3361	3.6599	2.2323	1.0941	2.7637	1.8032	3.7792		3.0402	2.1549
H15	2.7136	3.7593	2.9557	2.5329	3.4528	3.7517	3.6599	4.3361	2.2323	2.7637	1.0941	3.7792	1.8032	3.0402		2.1549
O16	3.4323	4.1128	4.1128	3.4946	3.1040	2.9087	3.8356	3.8356	2.1798	1.4956	1.4956	2.1597	2.1597	2.1549	2.1549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	112.526	C1	C9	C10	116.487
C1	C9	C11	116.487	H2	C1	H3	108.154
H2	C1	H4	108.557	H2	C1	C9	110.353
H3	C1	H4	108.557	H3	C1	C9	110.353
H4	C1	C9	110.794	C5	C9	C10	111.575
C5	C9	C11	111.575	H6	C5	H7	108.793
H6	C5	H8	108.793	H6	C5	C9	110.043
H7	C5	H8	108.458	H7	C5	C9	110.354
H8	C5	C9	110.354	C9	C10	H12	116.034
C9	C10	H14	113.348	C9	C10	O16	90.995
C9	C11	H13	116.034	C9	C11	H15	113.348
C9	C11	O16	90.995	C10	C9	C11	85.541
C10	O16	C11	90.188	H12	C10	H14	111.133
H12	C10	O16	112.198	H13	C11	H15	111.133
H13	C11	O16	112.198	H14	C10	O16	111.690
H15	C11	O16	111.690

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

using model chemistry: M06-2X/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
1	C	-0.539
2	H	0.199
3	H	0.199
4	H	0.197
5	C	-0.518
6	H	0.206
7	H	0.195
8	H	0.195
9	C	-0.295
10	C	-0.068
11	C	-0.068
12	H	0.199
13	H	0.199
14	H	0.194
15	H	0.194
16	O	-0.492

	x	y	z	Total
	-0.491	2.396	0.000	2.446
CHELPG
AIM
ESP

	x	y	z
x	7.229	0.009	0.000
y	0.009	7.142	0.000
z	0.000	0.000	7.811

<r²>	160.142
(<r²>)^1/2	12.655

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

using model chemistry: M06-2X/3-21G*

States and conformations

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