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	hartrees
Energy at 0K	-269.058635
Energy at 298.15K	-269.070427
HF Energy	-268.479872
Nuclear repulsion energy	253.405504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3008	59.12
2	A'	3155	3001	17.16
3	A'	3144	2991	12.86
4	A'	3087	2936	25.68
5	A'	3071	2922	18.87
6	A'	3069	2920	15.90
7	A'	1617	1538	1.43
8	A'	1601	1523	4.82
9	A'	1588	1511	3.44
10	A'	1496	1423	2.91
11	A'	1476	1404	13.12
12	A'	1378	1311	2.68
13	A'	1327	1263	0.81
14	A'	1297	1234	4.31
15	A'	1138	1083	0.43
16	A'	1040	989	2.31
17	A'	1020	970	1.65
18	A'	979	931	0.43
19	A'	884	841	1.13
20	A'	787	749	11.83
21	A'	618	588	0.70
22	A'	412	392	0.16
23	A'	349	332	0.22
24	A'	120	114	8.38
25	A"	3158	3005	15.03
26	A"	3146	2993	34.27
27	A"	3142	2989	0.43
28	A"	3079	2929	58.11
29	A"	1609	1531	10.03
30	A"	1591	1513	0.43
31	A"	1589	1512	0.22
32	A"	1309	1245	9.41
33	A"	1276	1214	0.87
34	A"	1134	1079	0.00
35	A"	1107	1053	0.24
36	A"	992	944	2.58
37	A"	927	881	28.92
38	A"	875	833	6.57
39	A"	399	380	0.25
40	A"	322	306	0.70
41	A"	302	287	0.02
42	A"	240	228	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.940	1.623	0.000
H2	-0.765	2.241	0.889
H3	-0.765	2.241	-0.889
H4	-1.987	1.298	0.000
C5	1.486	0.816	0.000
H6	2.104	-0.088	0.000
H7	1.721	1.411	-0.891
H8	1.721	1.411	0.891
C9	0.000	0.414	0.000
C10	-0.263	-0.702	1.063
C11	-0.263	-0.702	-1.063
H12	0.456	-0.794	1.881
H13	0.456	-0.794	-1.881
H14	-1.293	-0.700	1.438
H15	-1.293	-0.700	-1.438
O16	-0.059	-1.778	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0966	1.0966	1.0966	2.5564	3.4922	2.8146	2.8146	1.5312	2.6444	2.6444	3.3656	3.3656	2.7543	2.7543	3.5133
H2	1.0966		1.7772	1.7815	2.8078	3.8008	3.1680	2.6210	2.1707	2.9904	3.5668	3.4185	4.2861	3.0380	3.7868	4.1764
H3	1.0966	1.7772		1.7815	2.8078	3.8008	2.6210	3.1680	2.1707	3.5668	2.9904	4.2861	3.4185	3.7868	3.0380	4.1764
H4	1.0966	1.7815	1.7815		3.5066	4.3203	3.8160	3.8160	2.1753	2.8469	2.8469	3.7264	3.7264	2.5577	2.5577	3.6309
C5	2.5564	2.8078	2.8078	3.5066		1.0958	1.0967	1.0967	1.5393	2.5483	2.5483	2.6815	2.6815	3.4768	3.4768	3.0200
H6	3.4922	3.8008	3.8008	4.3203	1.0958		1.7855	1.7855	2.1634	2.6667	2.6667	2.5983	2.5983	3.7394	3.7394	2.7455
H7	2.8146	3.1680	2.6210	3.8160	1.0967	1.7855		1.7818	2.1796	3.4959	2.9037	3.7609	2.7281	4.3549	3.7204	3.7599
H8	2.8146	2.6210	3.1680	3.8160	1.0967	1.7855	1.7818		2.1796	2.9037	3.4959	2.7281	3.7609	3.7204	4.3549	3.7599
C9	1.5312	2.1707	2.1707	2.1753	1.5393	2.1634	2.1796	2.1796		1.5637	1.5637	2.2813	2.2813	2.2316	2.2316	2.1933
C10	2.6444	2.9904	3.5668	2.8469	2.5483	2.6667	3.4959	2.9037	1.5637		2.1269	1.0924	3.0320	1.0959	2.7050	1.5269
C11	2.6444	3.5668	2.9904	2.8469	2.5483	2.6667	2.9037	3.4959	1.5637	2.1269		3.0320	1.0924	2.7050	1.0959	1.5269
H12	3.3656	3.4185	4.2861	3.7264	2.6815	2.5983	3.7609	2.7281	2.2813	1.0924	3.0320		3.7612	1.8068	3.7523	2.1844
H13	3.3656	4.2861	3.4185	3.7264	2.6815	2.5983	2.7281	3.7609	2.2813	3.0320	1.0924	3.7612		3.7523	1.8068	2.1844
H14	2.7543	3.0380	3.7868	2.5577	3.4768	3.7394	4.3549	3.7204	2.2316	1.0959	2.7050	1.8068	3.7523		2.8755	2.1800
H15	2.7543	3.7868	3.0380	2.5577	3.4768	3.7394	3.7204	4.3549	2.2316	2.7050	1.0959	3.7523	1.8068	2.8755		2.1800
O16	3.5133	4.1764	4.1764	3.6309	3.0200	2.7455	3.7599	3.7599	2.1933	1.5269	1.5269	2.1844	2.1844	2.1800	2.1800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	112.724	C1	C9	C10	117.390
C1	C9	C11	117.390	H2	C1	H3	108.250
H2	C1	H4	108.640	H2	C1	C9	110.294
H3	C1	H4	108.640	H3	C1	C9	110.294
H4	C1	C9	110.658	C5	C9	C10	110.415
C5	C9	C11	110.415	H6	C5	H7	109.048
H6	C5	H8	109.048	H6	C5	C9	109.212
H7	C5	H8	108.651	H7	C5	C9	110.427
H8	C5	C9	110.427	C9	C10	H12	117.275
C9	C10	H14	112.896	C9	C10	O16	90.405
C9	C11	H13	117.275	C9	C11	H15	112.896
C9	C11	O16	90.405	C10	C9	C11	85.698
C10	O16	C11	88.289	H12	C10	H14	111.307
H12	C10	O16	111.940	H13	C11	H15	111.307
H13	C11	O16	111.940	H14	C10	O16	111.375
H15	C11	O16	111.375

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

using model chemistry: MP2/3-21G*

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

using model chemistry: MP2/3-21G*

States and conformations

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