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	hartrees
Energy at 0K	-271.780812
Energy at 298.15K	-271.792340
HF Energy	-271.780812
Nuclear repulsion energy	256.548140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	2992	35.88
2	A'	3097	2989	30.69
3	A'	3046	2940	79.59
4	A'	3024	2918	26.66
5	A'	3018	2913	26.02
6	A'	2996	2891	33.24
7	A'	1544	1490	0.92
8	A'	1515	1462	2.47
9	A'	1500	1447	2.47
10	A'	1427	1377	1.17
11	A'	1405	1356	3.56
12	A'	1382	1333	0.36
13	A'	1293	1248	1.31
14	A'	1266	1222	10.87
15	A'	1163	1123	0.89
16	A'	1023	987	4.87
17	A'	980	946	5.85
18	A'	952	919	3.75
19	A'	927	894	8.13
20	A'	838	808	8.83
21	A'	633	611	0.63
22	A'	388	375	0.10
23	A'	322	311	0.08
24	A'	75	72	4.56
25	A"	3092	2984	58.84
26	A"	3088	2980	0.82
27	A"	3045	2938	18.80
28	A"	2984	2880	124.89
29	A"	1525	1472	8.24
30	A"	1509	1457	0.41
31	A"	1496	1444	0.07
32	A"	1307	1261	0.99
33	A"	1221	1178	0.17
34	A"	1158	1117	0.15
35	A"	1061	1024	0.01
36	A"	1032	996	80.11
37	A"	934	901	0.00
38	A"	883	852	3.00
39	A"	375	361	0.71
40	A"	298	288	0.20
41	A"	258	249	0.02
42	A"	211	204	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.269	1.295	0.000
H2	-1.285	1.943	0.885
H3	-1.285	1.943	-0.885
H4	-2.190	0.701	0.000
C5	1.258	1.219	0.000
H6	2.137	0.565	0.000
H7	1.314	1.863	-0.886
H8	1.314	1.863	0.886
C9	-0.033	0.401	0.000
C10	-0.033	-0.755	1.033
C11	-0.033	-0.755	-1.033
H12	0.802	-0.771	1.746
H13	0.802	-0.771	-1.746
H14	-0.976	-0.884	1.582
H15	-0.976	-0.884	-1.582
O16	0.125	-1.750	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0965	1.0965	1.0953	2.5286	3.4836	2.7895	2.7895	1.5257	2.6074	2.6074	3.4069	3.4069	2.7091	2.7091	3.3491
H2	1.0965		1.7694	1.7727	2.7882	3.7934	3.1460	2.6004	2.1740	2.9775	3.5387	3.5300	4.3173	2.9280	3.7647	4.0505
H3	1.0965	1.7694		1.7727	2.7882	3.7934	2.6004	3.1460	2.1740	3.5387	2.9775	4.3173	3.5300	3.7647	2.9280	4.0505
H4	1.0953	1.7727	1.7727		3.4864	4.3286	3.7960	3.7960	2.1776	2.7998	2.7998	3.7635	3.7635	2.5474	2.5474	3.3711
C5	2.5286	2.7882	2.7882	3.4864		1.0953	1.0964	1.0964	1.5279	2.5748	2.5748	2.6863	2.6863	3.4524	3.4524	3.1780
H6	3.4836	3.7934	3.7934	4.3286	1.0953		1.7735	1.7735	2.1757	2.7416	2.7416	2.5720	2.5720	3.7808	3.7808	3.0672
H7	2.7895	3.1460	2.6004	3.7960	1.0964	1.7735		1.7717	2.1757	3.5139	2.9471	3.7582	2.8173	4.3454	3.6435	3.9052
H8	2.7895	2.6004	3.1460	3.7960	1.0964	1.7735	1.7717		2.1757	2.9471	3.5139	2.8173	3.7582	3.6435	4.3454	3.9052
C9	1.5257	2.1740	2.1740	2.1776	1.5279	2.1757	2.1757	2.1757		1.5506	1.5506	2.2627	2.2627	2.2466	2.2466	2.1573
C10	2.6074	2.9775	3.5387	2.7998	2.5748	2.7416	3.5139	2.9471	1.5506		2.0668	1.0976	2.9021	1.0992	2.7838	1.4435
C11	2.6074	3.5387	2.9775	2.7998	2.5748	2.7416	2.9471	3.5139	1.5506	2.0668		2.9021	1.0976	2.7838	1.0992	1.4435
H12	3.4069	3.5300	4.3173	3.7635	2.6863	2.5720	3.7582	2.8173	2.2627	1.0976	2.9021		3.4920	1.7892	3.7753	2.1132
H13	3.4069	4.3173	3.5300	3.7635	2.6863	2.5720	2.8173	3.7582	2.2627	2.9021	1.0976	3.4920		3.7753	1.7892	2.1132
H14	2.7091	2.9280	3.7647	2.5474	3.4524	3.7808	4.3454	3.6435	2.2466	1.0992	2.7838	1.7892	3.7753		3.1648	2.1133
H15	2.7091	3.7647	2.9280	2.5474	3.4524	3.7808	3.6435	4.3454	2.2466	2.7838	1.0992	3.7753	1.7892	3.1648		2.1133
O16	3.3491	4.0505	4.0505	3.3711	3.1780	3.0672	3.9052	3.9052	2.1573	1.4435	1.4435	2.1132	2.1132	2.1133	2.1133

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.801	C1	C9	C10	115.891
C1	C9	C11	115.891	H2	C1	H3	107.579
H2	C1	H4	107.957	H2	C1	C9	110.947
H3	C1	H4	107.957	H3	C1	C9	110.947
H4	C1	C9	111.300	C5	C9	C10	113.510
C5	C9	C11	113.510	H6	C5	H7	108.029
H6	C5	H8	108.029	H6	C5	C9	110.994
H7	C5	H8	107.800	H7	C5	C9	110.928
H8	C5	C9	110.928	C9	C10	H12	116.343
C9	C10	H14	114.882	C9	C10	O16	92.122
C9	C11	H13	116.343	C9	C11	H15	114.882
C9	C11	O16	92.122	C10	C9	C11	83.586
C10	O16	C11	91.436	H12	C10	H14	109.067
H12	C10	O16	111.812	H13	C11	H15	109.067
H13	C11	O16	111.812	H14	C10	O16	111.713
H15	C11	O16	111.713

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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