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	hartrees
Energy at 0K	-271.728899
Energy at 298.15K	-271.740641
Nuclear repulsion energy	257.902875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	2985	35.54
2	A'	3124	2981	38.38
3	A'	3088	2947	82.74
4	A'	3050	2911	22.18
5	A'	3043	2905	32.66
6	A'	3035	2896	27.88
7	A'	1556	1485	1.76
8	A'	1526	1456	5.73
9	A'	1508	1440	4.69
10	A'	1438	1373	4.88
11	A'	1421	1357	12.39
12	A'	1401	1337	0.50
13	A'	1316	1256	0.38
14	A'	1289	1230	9.35
15	A'	1188	1134	1.42
16	A'	1048	1000	8.93
17	A'	1002	956	10.58
18	A'	972	928	3.91
19	A'	947	904	7.65
20	A'	862	823	9.29
21	A'	651	621	0.60
22	A'	405	386	0.10
23	A'	344	329	0.10
24	A'	85	81	5.40
25	A"	3118	2976	60.51
26	A"	3112	2970	5.69
27	A"	3087	2946	16.49
28	A"	3025	2887	133.44
29	A"	1538	1468	8.94
30	A"	1522	1453	5.19
31	A"	1507	1438	0.12
32	A"	1322	1262	2.00
33	A"	1239	1182	0.07
34	A"	1177	1124	0.15
35	A"	1070	1021	70.95
36	A"	1069	1021	14.84
37	A"	949	906	0.02
38	A"	899	858	3.67
39	A"	393	375	0.66
40	A"	315	301	0.22
41	A"	284	271	0.01
42	A"	229	219	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-1.086	1.459	0.000
H2	-1.010	2.103	0.882
H3	-1.010	2.103	-0.882
H4	-2.083	1.011	0.000
C5	1.390	1.018	0.000
H6	2.162	0.245	0.000
H7	1.543	1.645	-0.883
H8	1.543	1.645	0.883
C9	0.000	0.403	0.000
C10	-0.145	-0.741	1.023
C11	-0.145	-0.741	-1.023
H12	0.646	-0.833	1.773
H13	0.646	-0.833	-1.773
H14	-1.123	-0.781	1.520
H15	-1.123	-0.781	-1.520
O16	-0.034	-1.738	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0940	1.0940	1.0927	2.5156	3.4683	2.7803	2.7803	1.5155	2.6031	2.6031	3.3769	3.3769	2.7077	2.7077	3.3660
H2	1.0940		1.7631	1.7660	2.7780	3.7810	3.1378	2.5946	2.1653	2.9762	3.5308	3.4873	4.2912	2.9559	3.7546	4.0597
H3	1.0940	1.7631		1.7660	2.7780	3.7810	2.5946	3.1378	2.1653	3.5308	2.9762	4.2912	3.4873	3.7546	2.9559	4.0597
H4	1.0927	1.7660	1.7660		3.4731	4.3139	3.7857	3.7857	2.1699	2.8058	2.8058	3.7410	3.7410	2.5387	2.5387	3.4286
C5	2.5156	2.7780	2.7780	3.4731		1.0926	1.0938	1.0938	1.5203	2.5497	2.5497	2.6695	2.6695	3.4440	3.4440	3.1021
H6	3.4683	3.7810	3.7810	4.3139	1.0926		1.7672	1.7672	2.1682	2.7103	2.7103	2.5703	2.5703	3.7622	3.7622	2.9590
H7	2.7803	3.1378	2.5946	3.7857	1.0938	1.7672		1.7662	2.1691	3.4901	2.9268	3.7421	2.7820	4.3322	3.6604	3.8355
H8	2.7803	2.5946	3.1378	3.7857	1.0938	1.7672	1.7662		2.1691	2.9268	3.4901	2.7820	3.7421	3.6604	4.3322	3.8355
C9	1.5155	2.1653	2.1653	2.1699	1.5203	2.1682	2.1691	2.1691		1.5418	1.5418	2.2562	2.2562	2.2298	2.2298	2.1408
C10	2.6031	2.9762	3.5308	2.8058	2.5497	2.7103	3.4901	2.9268	1.5418		2.0466	1.0944	2.9080	1.0969	2.7249	1.4326
C11	2.6031	3.5308	2.9762	2.8058	2.5497	2.7103	2.9268	3.4901	1.5418	2.0466		2.9080	1.0944	2.7249	1.0969	1.4326
H12	3.3769	3.4873	4.2912	3.7410	2.6695	2.5703	3.7421	2.7820	2.2562	1.0944	2.9080		3.5468	1.7876	3.7387	2.1037
H13	3.3769	4.2912	3.4873	3.7410	2.6695	2.5703	2.7820	3.7421	2.2562	2.9080	1.0944	3.5468		3.7387	1.7876	2.1037
H14	2.7077	2.9559	3.7546	2.5387	3.4440	3.7622	4.3322	3.6604	2.2298	1.0969	2.7249	1.7876	3.7387		3.0402	2.1002
H15	2.7077	3.7546	2.9559	2.5387	3.4440	3.7622	3.6604	4.3322	2.2298	2.7249	1.0969	3.7387	1.7876	3.0402		2.1002
O16	3.3660	4.0597	4.0597	3.4286	3.1021	2.9590	3.8355	3.8355	2.1408	1.4326	1.4326	2.1037	2.1037	2.1002	2.1002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.921	C1	C9	C10	116.731
C1	C9	C11	116.731	H2	C1	H3	107.371
H2	C1	H4	107.729	H2	C1	C9	111.122
H3	C1	H4	107.729	H3	C1	C9	111.122
H4	C1	C9	111.577	C5	C9	C10	112.739
C5	C9	C11	112.739	H6	C5	H7	107.854
H6	C5	H8	107.854	H6	C5	C9	111.094
H7	C5	H8	107.680	H7	C5	C9	111.101
H8	C5	C9	111.101	C9	C10	H12	116.681
C9	C10	H14	114.296	C9	C10	O16	91.991
C9	C11	H13	116.681	C9	C11	H15	114.296
C9	C11	O16	91.991	C10	C9	C11	83.162
C10	O16	C11	91.167	H12	C10	H14	109.324
H12	C10	O16	112.013	H13	C11	H15	109.324
H13	C11	O16	112.013	H14	C10	O16	111.568
H15	C11	O16	111.568

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	-0.636
2	H	0.225
3	H	0.225
4	H	0.222
5	C	-0.642
6	H	0.232
7	H	0.224
8	H	0.224
9	C	-0.247
10	C	-0.139
11	C	-0.139
12	H	0.203
13	H	0.203
14	H	0.196
15	H	0.196
16	O	-0.345

	x	y	z	Total
	-0.096	2.000	0.000	2.002
CHELPG
AIM
ESP

<r²>	157.816
(<r²>)^1/2	12.562

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-)