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	hartrees
Energy at 0K	-271.744572
Energy at 298.15K	-271.756206
Nuclear repulsion energy	257.632119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	2990	36.15
2	A'	3123	2988	26.93
3	A'	3080	2947	85.61
4	A'	3046	2915	19.50
5	A'	3040	2908	23.56
6	A'	3032	2901	16.45
7	A'	1542	1475	1.80
8	A'	1507	1441	5.40
9	A'	1489	1425	3.75
10	A'	1423	1362	4.04
11	A'	1407	1346	11.57
12	A'	1396	1336	1.19
13	A'	1309	1253	0.43
14	A'	1279	1224	8.38
15	A'	1174	1123	1.03
16	A'	1041	996	9.51
17	A'	991	948	13.37
18	A'	964	922	3.60
19	A'	945	904	2.81
20	A'	865	828	9.46
21	A'	649	621	0.62
22	A'	411	394	0.04
23	A'	339	324	0.13
24	A'	47	45	5.04
25	A"	3117	2982	56.76
26	A"	3112	2977	0.13
27	A"	3079	2945	6.89
28	A"	3023	2892	131.84
29	A"	1521	1455	4.02
30	A"	1504	1439	8.83
31	A"	1485	1421	0.02
32	A"	1322	1264	1.92
33	A"	1230	1177	0.25
34	A"	1171	1120	0.06
35	A"	1071	1024	84.94
36	A"	1062	1016	0.00
37	A"	941	901	0.02
38	A"	899	860	4.08
39	A"	390	373	0.74
40	A"	315	301	0.09
41	A"	262	251	0.05
42	A"	219	209	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.262	1.289	0.000
H2	-1.277	1.935	0.882
H3	-1.277	1.935	-0.882
H4	-2.180	0.696	0.000
C5	1.254	1.211	0.000
H6	2.130	0.558	0.000
H7	1.311	1.853	-0.884
H8	1.311	1.853	0.884
C9	-0.031	0.400	0.000
C10	-0.031	-0.752	1.027
C11	-0.031	-0.752	-1.027
H12	0.805	-0.767	1.733
H13	0.805	-0.767	-1.733
H14	-0.971	-0.874	1.578
H15	-0.971	-0.874	-1.578
O16	0.115	-1.741	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0938	1.0938	1.0925	2.5167	3.4690	2.7783	2.7783	1.5176	2.5944	2.5944	3.3914	3.3914	2.6929	2.6929	3.3280
H2	1.0938		1.7649	1.7682	2.7765	3.7790	3.1346	2.5897	2.1648	2.9647	3.5236	3.5158	4.2986	2.9096	3.7466	4.0288
H3	1.0938	1.7649		1.7682	2.7765	3.7790	2.5897	3.1346	2.1648	3.5236	2.9647	4.2986	3.5158	3.7466	2.9096	4.0288
H4	1.0925	1.7682	1.7682		3.4721	4.3116	3.7823	3.7823	2.1687	2.7870	2.7870	3.7492	3.7492	2.5333	2.5333	3.3481
C5	2.5167	2.7765	2.7765	3.4721		1.0926	1.0938	1.0938	1.5201	2.5614	2.5614	2.6683	2.6683	3.4338	3.4338	3.1648
H6	3.4690	3.7790	3.7790	4.3116	1.0926		1.7689	1.7689	2.1668	2.7277	2.7277	2.5522	2.5522	3.7625	3.7625	3.0570
H7	2.7783	3.1346	2.5897	3.7823	1.0938	1.7689		1.7675	2.1670	3.4986	2.9341	3.7378	2.8008	4.3254	3.6234	3.8902
H8	2.7783	2.5897	3.1346	3.7823	1.0938	1.7689	1.7675		2.1670	2.9341	3.4986	2.8008	3.7378	3.6234	4.3254	3.8902
C9	1.5176	2.1648	2.1648	2.1687	1.5201	2.1668	2.1670	2.1670		1.5432	1.5432	2.2507	2.2507	2.2354	2.2354	2.1463
C10	2.5944	2.9647	3.5236	2.7870	2.5614	2.7277	3.4986	2.9341	1.5432		2.0546	1.0947	2.8845	1.0963	2.7728	1.4341
C11	2.5944	3.5236	2.9647	2.7870	2.5614	2.7277	2.9341	3.4986	1.5432	2.0546		2.8845	1.0947	2.7728	1.0963	1.4341
H12	3.3914	3.5158	4.2986	3.7492	2.6683	2.5522	3.7378	2.8008	2.2507	1.0947	2.8845		3.4663	1.7864	3.7595	2.1046
H13	3.3914	4.2986	3.5158	3.7492	2.6683	2.5522	2.8008	3.7378	2.2507	2.8845	1.0947	3.4663		3.7595	1.7864	2.1046
H14	2.6929	2.9096	3.7466	2.5333	3.4338	3.7625	4.3254	3.6234	2.2354	1.0963	2.7728	1.7864	3.7595		3.1569	2.1034
H15	2.6929	3.7466	2.9096	2.5333	3.4338	3.7625	3.6234	4.3254	2.2354	2.7728	1.0963	3.7595	1.7864	3.1569		2.1034
O16	3.3280	4.0288	4.0288	3.3481	3.1648	3.0570	3.8902	3.8902	2.1463	1.4341	1.4341	2.1046	2.1046	2.1034	2.1034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.891	C1	C9	C10	115.909
C1	C9	C11	115.909	H2	C1	H3	107.559
H2	C1	H4	107.944	H2	C1	C9	110.948
H3	C1	H4	107.944	H3	C1	C9	110.948
H4	C1	C9	111.341	C5	C9	C10	113.476
C5	C9	C11	113.476	H6	C5	H7	108.005
H6	C5	H8	108.005	H6	C5	C9	111.004
H7	C5	H8	107.800	H7	C5	C9	110.946
H8	C5	C9	110.946	C9	C10	H12	116.093
C9	C10	H14	114.699	C9	C10	O16	92.184
C9	C11	H13	116.093	C9	C11	H15	114.699
C9	C11	O16	92.184	C10	C9	C11	83.476
C10	O16	C11	91.512	H12	C10	H14	109.235
H12	C10	O16	111.960	H13	C11	H15	109.235
H13	C11	O16	111.960	H14	C10	O16	111.767
H15	C11	O16	111.767

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

using model chemistry: mPW1PW91/6-311G**

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	-0.258
2	H	0.123
3	H	0.123
4	H	0.121
5	C	-0.262
6	H	0.127
7	H	0.123
8	H	0.123
9	C	-0.483
10	C	0.117
11	C	0.117
12	H	0.103
13	H	0.103
14	H	0.099
15	H	0.099
16	O	-0.375

	x	y	z	Total
	-0.215	1.995	0.000	2.007
CHELPG
AIM
ESP

	x	y	z
x	8.468	0.013	0.000
y	0.013	8.517	0.000
z	0.000	0.000	8.738

<r²>	158.050
(<r²>)^1/2	12.572

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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