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	hartrees
Energy at 0K	-271.032759
Energy at 298.15K	-271.044640
HF Energy	-270.033973
Nuclear repulsion energy	257.963167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	2996	22.19
2	A'	3160	2993	29.70
3	A'	3131	2965	57.95
4	A'	3068	2905	16.32
5	A'	3063	2901	31.40
6	A'	3058	2896	28.17
7	A'	1571	1488	1.58
8	A'	1542	1461	6.30
9	A'	1525	1444	5.10
10	A'	1454	1377	5.90
11	A'	1439	1363	16.58
12	A'	1409	1335	1.19
13	A'	1335	1264	0.00
14	A'	1305	1236	5.67
15	A'	1195	1132	1.82
16	A'	1050	994	2.95
17	A'	1019	965	5.23
18	A'	982	930	1.72
19	A'	953	903	17.38
20	A'	851	806	11.21
21	A'	652	618	0.79
22	A'	412	390	0.16
23	A'	350	331	0.07
24	A'	134	127	6.55
25	A"	3154	2987	42.89
26	A"	3148	2982	5.56
27	A"	3130	2965	18.49
28	A"	3051	2890	97.36
29	A"	1554	1471	7.63
30	A"	1538	1457	7.36
31	A"	1522	1441	0.13
32	A"	1325	1255	2.73
33	A"	1257	1191	0.14
34	A"	1176	1114	0.32
35	A"	1080	1023	0.00
36	A"	1048	992	68.08
37	A"	963	912	0.04
38	A"	910	862	3.98
39	A"	394	373	0.59
40	A"	318	301	0.48
41	A"	298	282	0.00
42	A"	232	220	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.991	1.554	0.000
H2	-0.857	2.186	0.884
H3	-0.857	2.186	-0.884
H4	-2.020	1.186	0.000
C5	1.442	0.891	0.000
H6	2.129	0.041	0.000
H7	1.649	1.500	-0.886
H8	1.649	1.500	0.886
C9	0.000	0.408	0.000
C10	-0.220	-0.725	1.019
C11	-0.220	-0.725	-1.019
H12	0.510	-0.824	1.829
H13	0.510	-0.824	-1.829
H14	-1.239	-0.753	1.428
H15	-1.239	-0.753	-1.428
O16	-0.038	-1.732	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0948	1.0948	1.0933	2.5212	3.4674	2.7848	2.7848	1.5150	2.6128	2.6128	3.3544	3.3544	2.7241	2.7241	3.4212
H2	1.0948		1.7673	1.7708	2.7820	3.7811	3.1430	2.5976	2.1627	2.9833	3.5357	3.4385	4.2763	3.0132	3.7585	4.0991
H3	1.0948	1.7673		1.7708	2.7820	3.7811	2.5976	3.1430	2.1627	3.5357	2.9833	4.2763	3.4385	3.7585	3.0132	4.0991
H4	1.0933	1.7708	1.7708		3.4747	4.3046	3.7877	3.7877	2.1650	2.8164	2.8164	3.7133	3.7133	2.5314	2.5314	3.5277
C5	2.5212	2.7820	2.7820	3.4747		1.0934	1.0945	1.0945	1.5208	2.5326	2.5326	2.6750	2.6750	3.4537	3.4537	3.0119
H6	3.4674	3.7811	3.7811	4.3046	1.0934		1.7732	1.7732	2.1606	2.6730	2.6730	2.5912	2.5912	3.7434	3.7434	2.8001
H7	2.7848	3.1430	2.5976	3.7877	1.0945	1.7732		1.7715	2.1672	3.4746	2.9091	3.7507	2.7548	4.3321	3.7024	3.7518
H8	2.7848	2.5976	3.1430	3.7877	1.0945	1.7732	1.7715		2.1672	2.9091	3.4746	2.7548	3.7507	3.7024	4.3321	3.7518
C9	1.5150	2.1627	2.1627	2.1650	1.5208	2.1606	2.1672	2.1672		1.5396	1.5396	2.2632	2.2632	2.2181	2.2181	2.1401
C10	2.6128	2.9833	3.5357	2.8164	2.5326	2.6730	3.4746	2.9091	1.5396		2.0379	1.0948	2.9414	1.0981	2.6505	1.4439
C11	2.6128	3.5357	2.9833	2.8164	2.5326	2.6730	2.9091	3.4746	1.5396	2.0379		2.9414	1.0948	2.6505	1.0981	1.4439
H12	3.3544	3.4385	4.2763	3.7133	2.6750	2.5912	3.7507	2.7548	2.2632	1.0948	2.9414		3.6572	1.7957	3.6971	2.1138
H13	3.3544	4.2763	3.4385	3.7133	2.6750	2.5912	2.7548	3.7507	2.2632	2.9414	1.0948	3.6572		3.6971	1.7957	2.1138
H14	2.7241	3.0132	3.7585	2.5314	3.4537	3.7434	4.3321	3.7024	2.2181	1.0981	2.6505	1.7957	3.6971		2.8557	2.1071
H15	2.7241	3.7585	3.0132	2.5314	3.4537	3.7434	3.7024	4.3321	2.2181	2.6505	1.0981	3.6971	1.7957	2.8557		2.1071
O16	3.4212	4.0991	4.0991	3.5277	3.0119	2.8001	3.7518	3.7518	2.1401	1.4439	1.4439	2.1138	2.1138	2.1071	2.1071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	112.300	C1	C9	C10	117.598
C1	C9	C11	117.598	H2	C1	H3	107.627
H2	C1	H4	108.048	H2	C1	C9	110.898
H3	C1	H4	108.048	H3	C1	C9	110.898
H4	C1	C9	111.180	C5	C9	C10	111.687
C5	C9	C11	111.687	H6	C5	H7	108.277
H6	C5	H8	108.277	H6	C5	C9	110.409
H7	C5	H8	108.048	H7	C5	C9	110.866
H8	C5	C9	110.866	C9	C10	H12	117.433
C9	C10	H14	113.417	C9	C10	O16	91.606
C9	C11	H13	117.433	C9	C11	H15	113.417
C9	C11	O16	91.606	C10	C9	C11	82.876
C10	O16	C11	89.770	H12	C10	H14	109.944
H12	C10	O16	112.007	H13	C11	H15	109.944
H13	C11	O16	112.007	H14	C10	O16	111.247
H15	C11	O16	111.247

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C5H10O (Oxetane, 3,3-dimethyl-)

using model chemistry: MP2=FULL/6-311G*

States and conformations

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