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	hartrees
Energy at 0K	-271.594959
Energy at 298.15K	-271.606644
HF Energy	-271.237049
Nuclear repulsion energy	257.344263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	2991	32.63
2	A'	3115	2989	30.40
3	A'	3084	2959	64.53
4	A'	3043	2920	21.87
5	A'	3037	2914	25.36
6	A'	3032	2909	20.38
7	A'	1547	1485	1.71
8	A'	1517	1456	4.07
9	A'	1503	1442	3.18
10	A'	1432	1374	2.90
11	A'	1414	1357	8.60
12	A'	1386	1330	0.15
13	A'	1308	1255	0.88
14	A'	1277	1225	6.99
15	A'	1171	1123	1.01
16	A'	1027	986	3.30
17	A'	987	947	4.95
18	A'	965	926	6.07
19	A'	936	898	9.47
20	A'	846	812	13.37
21	A'	642	616	0.66
22	A'	409	392	0.03
23	A'	341	327	0.07
24	A'	76	73	5.64
25	A"	3108	2982	54.31
26	A"	3103	2977	0.44
27	A"	3083	2958	12.44
28	A"	3024	2902	119.56
29	A"	1529	1467	5.49
30	A"	1514	1453	5.09
31	A"	1499	1438	0.02
32	A"	1317	1264	1.15
33	A"	1232	1182	0.02
34	A"	1165	1118	0.10
35	A"	1068	1025	0.01
36	A"	1024	983	78.04
37	A"	948	909	0.06
38	A"	890	854	3.05
39	A"	390	374	0.88
40	A"	312	299	0.21
41	A"	268	257	0.06
42	A"	221	212	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-1.262	1.288	0.000
H2	-1.276	1.932	0.881
H3	-1.276	1.932	-0.881
H4	-2.177	0.697	0.000
C5	1.251	1.214	0.000
H6	2.126	0.564	0.000
H7	1.305	1.854	-0.882
H8	1.305	1.854	0.882
C9	-0.032	0.400	0.000
C10	-0.032	-0.750	1.033
C11	-0.032	-0.750	-1.033
H12	0.800	-0.764	1.739
H13	0.800	-0.764	-1.739
H14	-0.971	-0.876	1.578
H15	-0.971	-0.876	-1.578
O16	0.123	-1.746	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0910	1.0910	1.0897	2.5146	3.4646	2.7728	2.7728	1.5177	2.5950	2.5950	3.3894	3.3894	2.6941	2.6941	3.3356
H2	1.0910		1.7614	1.7646	2.7714	3.7713	3.1267	2.5825	2.1617	2.9605	3.5218	3.5093	4.2945	2.9094	3.7447	4.0328
H3	1.0910	1.7614		1.7646	2.7714	3.7713	2.5825	3.1267	2.1617	3.5218	2.9605	4.2945	3.5093	3.7447	2.9094	4.0328
H4	1.0897	1.7646	1.7646		3.4673	4.3049	3.7739	3.7739	2.1656	2.7857	2.7857	3.7443	3.7443	2.5331	2.5331	3.3550
C5	2.5146	2.7714	2.7714	3.4673		1.0898	1.0909	1.0909	1.5200	2.5632	2.5632	2.6721	2.6721	3.4345	3.4345	3.1680
H6	3.4646	3.7713	3.7713	4.3049	1.0898		1.7654	1.7654	2.1639	2.7289	2.7289	2.5582	2.5582	3.7618	3.7618	3.0572
H7	2.7728	3.1267	2.5825	3.7739	1.0909	1.7654		1.7638	2.1635	3.4976	2.9309	3.7387	2.8004	4.3223	3.6217	3.8905
H8	2.7728	2.5825	3.1267	3.7739	1.0909	1.7654	1.7638		2.1635	2.9309	3.4976	2.8004	3.7387	3.6217	4.3223	3.8905
C9	1.5177	2.1617	2.1617	2.1656	1.5200	2.1639	2.1635	2.1635		1.5452	1.5452	2.2517	2.2517	2.2356	2.2356	2.1513
C10	2.5950	2.9605	3.5218	2.7857	2.5632	2.7289	3.4976	2.9309	1.5452		2.0654	1.0915	2.8942	1.0930	2.7771	1.4433
C11	2.5950	3.5218	2.9605	2.7857	2.5632	2.7289	2.9309	3.4976	1.5452	2.0654		2.8942	1.0915	2.7771	1.0930	1.4433
H12	3.3894	3.5093	4.2945	3.7443	2.6721	2.5582	3.7387	2.8004	2.2517	1.0915	2.8942		3.4785	1.7817	3.7619	2.1092
H13	3.3894	4.2945	3.5093	3.7443	2.6721	2.5582	2.8004	3.7387	2.2517	2.8942	1.0915	3.4785		3.7619	1.7817	2.1092
H14	2.6941	2.9094	3.7447	2.5331	3.4345	3.7618	4.3223	3.6217	2.2356	1.0930	2.7771	1.7817	3.7619		3.1556	2.1079
H15	2.6941	3.7447	2.9094	2.5331	3.4345	3.7618	3.6217	4.3223	2.2356	2.7771	1.0930	3.7619	1.7817	3.1556		2.1079
O16	3.3356	4.0328	4.0328	3.3550	3.1680	3.0572	3.8905	3.8905	2.1513	1.4433	1.4433	2.1092	2.1092	2.1079	2.1079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.749	C1	C9	C10	115.826
C1	C9	C11	115.826	H2	C1	H3	107.652
H2	C1	H4	108.037	H2	C1	C9	110.861
H3	C1	H4	108.037	H3	C1	C9	110.861
H4	C1	C9	111.252	C5	C9	C10	113.490
C5	C9	C11	113.490	H6	C5	H7	108.100
H6	C5	H8	108.100	H6	C5	C9	110.950
H7	C5	H8	107.877	H7	C5	C9	110.846
H8	C5	C9	110.846	C9	C10	H12	116.234
C9	C10	H14	114.777	C9	C10	O16	92.020
C9	C11	H13	116.234	C9	C11	H15	114.777
C9	C11	O16	92.020	C10	C9	C11	83.880
C10	O16	C11	91.374	H12	C10	H14	109.295
H12	C10	O16	111.884	H13	C11	H15	109.295
H13	C11	O16	111.884	H14	C10	O16	111.675
H15	C11	O16	111.675

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.313
2	H	0.099
3	H	0.099
4	H	0.099
5	C	-0.326
6	H	0.107
7	H	0.097
8	H	0.097
9	C	0.032
10	C	0.042
11	C	0.042
12	H	0.071
13	H	0.071
14	H	0.070
15	H	0.070
16	O	-0.359

	x	y	z
x	8.913	0.010	0.000
y	0.010	9.071	0.000
z	0.000	0.000	9.154

<r²>	158.470
(<r²>)^1/2	12.588

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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