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	hartrees
Energy at 0K	-270.083633
Energy at 298.15K	-270.095602
Nuclear repulsion energy	258.616268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	2927	52.36
2	A'	3214	2926	96.32
3	A'	3199	2913	46.65
4	A'	3171	2887	1.85
5	A'	3150	2867	30.95
6	A'	3144	2863	25.97
7	A'	1667	1517	2.56
8	A'	1621	1476	4.20
9	A'	1606	1462	2.89
10	A'	1549	1410	3.63
11	A'	1532	1395	5.82
12	A'	1521	1385	1.09
13	A'	1403	1278	1.17
14	A'	1374	1251	10.53
15	A'	1276	1162	2.52
16	A'	1119	1019	23.93
17	A'	1061	966	15.60
18	A'	1046	953	1.45
19	A'	996	907	0.37
20	A'	928	844	14.93
21	A'	683	622	0.29
22	A'	437	397	0.05
23	A'	366	333	0.05
24	A'	28	25	7.41
25	A"	3205	2918	88.71
26	A"	3202	2915	0.00
27	A"	3195	2909	0.00
28	A"	3159	2876	154.28
29	A"	1646	1499	2.08
30	A"	1622	1476	7.60
31	A"	1604	1460	0.00
32	A"	1438	1309	0.02
33	A"	1331	1211	0.11
34	A"	1265	1152	0.00
35	A"	1159	1055	112.36
36	A"	1153	1050	0.00
37	A"	1014	923	0.00
38	A"	954	869	1.62
39	A"	420	382	1.16
40	A"	339	308	0.00
41	A"	281	256	0.22
42	A"	239	218	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.258	1.253	0.000
H2	-1.291	1.892	0.876
H3	-1.291	1.892	-0.876
H4	-2.152	0.640	0.000
C5	1.258	1.252	0.000
H6	2.151	0.638	0.000
H7	1.291	1.891	-0.876
H8	1.291	1.891	0.876
C9	-0.000	0.396	0.000
C10	-0.000	-0.756	1.025
C11	-0.000	-0.756	-1.025
H12	0.881	-0.827	1.652
H13	0.881	-0.827	-1.652
H14	-0.884	-0.828	1.650
H15	-0.884	-0.828	-1.650
O16	0.002	-1.732	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0852	1.0852	1.0838	2.5155	3.4637	2.7702	2.7702	1.5215	2.5824	2.5824	3.4102	3.4102	2.6818	2.6818	3.2399
H2	1.0852		1.7528	1.7539	2.7702	3.7666	3.1211	2.5825	2.1614	2.9498	3.5065	3.5653	4.3015	2.8571	3.7345	3.9464
H3	1.0852	1.7528		1.7539	2.7702	3.7666	2.5825	3.1211	2.1614	3.5065	2.9498	4.3015	3.5653	3.7345	2.8571	3.9464
H4	1.0838	1.7539	1.7539		3.4638	4.3026	3.7667	3.7667	2.1650	2.7620	2.7620	3.7522	3.7522	2.5464	2.5464	3.2038
C5	2.5155	2.7702	2.7702	3.4638		1.0838	1.0852	1.0852	1.5215	2.5819	2.5819	2.6815	2.6815	3.4108	3.4108	3.2374
H6	3.4637	3.7666	3.7666	4.3026	1.0838		1.7540	1.7540	2.1649	2.7611	2.7611	2.5468	2.5468	3.7525	3.7525	3.1994
H7	2.7702	3.1211	2.5825	3.7667	1.0852	1.7540		1.7528	2.1614	3.5061	2.9493	3.7344	2.8555	4.3019	3.5670	3.9443
H8	2.7702	2.5825	3.1211	3.7667	1.0852	1.7540	1.7528		2.1614	2.9493	3.5061	2.8555	3.7344	3.5670	4.3019	3.9443
C9	1.5215	2.1614	2.1614	2.1650	1.5215	2.1649	2.1614	2.1614		1.5424	1.5424	2.2365	2.2365	2.2363	2.2363	2.1282
C10	2.5824	2.9498	3.5065	2.7620	2.5819	2.7611	3.5061	2.9493	1.5424		2.0507	1.0842	2.8199	1.0842	2.8181	1.4155
C11	2.5824	3.5065	2.9498	2.7620	2.5819	2.7611	2.9493	3.5061	1.5424	2.0507		2.8199	1.0842	2.8181	1.0842	1.4155
H12	3.4102	3.5653	4.3015	3.7522	2.6815	2.5468	3.7344	2.8555	2.2365	1.0842	2.8199		3.3044	1.7652	3.7442	2.0794
H13	3.4102	4.3015	3.5653	3.7522	2.6815	2.5468	2.8555	3.7344	2.2365	2.8199	1.0842	3.3044		3.7442	1.7652	2.0794
H14	2.6818	2.8571	3.7345	2.5464	3.4108	3.7525	4.3019	3.5670	2.2363	1.0842	2.8181	1.7652	3.7442		3.2996	2.0793
H15	2.6818	3.7345	2.8571	2.5464	3.4108	3.7525	3.5670	4.3019	2.2363	2.8181	1.0842	3.7442	1.7652	3.2996		2.0793
O16	3.2399	3.9464	3.9464	3.2038	3.2374	3.1994	3.9443	3.9443	2.1282	1.4155	1.4155	2.0794	2.0794	2.0793	2.0793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.508	C1	C9	C10	114.879
C1	C9	C11	114.879	H2	C1	H3	107.718
H2	C1	H4	107.928	H2	C1	C9	110.914
H3	C1	H4	107.928	H3	C1	C9	110.914
H4	C1	C9	111.290	C5	C9	C10	114.842
C5	C9	C11	114.842	H6	C5	H7	107.929
H6	C5	H8	107.929	H6	C5	C9	111.287
H7	C5	H8	107.721	H7	C5	C9	110.913
H8	C5	C9	110.913	C9	C10	H12	115.640
C9	C10	H14	115.618	C9	C10	O16	91.924
C9	C11	H13	115.640	C9	C11	H15	115.618
C9	C11	O16	91.924	C10	C9	C11	83.325
C10	O16	C11	92.828	H12	C10	H14	108.989
H12	C10	O16	111.894	H13	C11	H15	108.989
H13	C11	O16	111.894	H14	C10	O16	111.888
H15	C11	O16	111.888

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

using model chemistry: HF/aug-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	-0.996
2	H	0.260
3	H	0.260
4	H	0.310
5	C	-0.996
6	H	0.310
7	H	0.260
8	H	0.260
9	C	0.594
10	C	-0.350
11	C	-0.350
12	H	0.314
13	H	0.314
14	H	0.314
15	H	0.314
16	O	-0.817

	x	y	z	Total
	-0.004	2.142	0.000	2.142
CHELPG
AIM
ESP

<r²>	157.788
(<r²>)^1/2	12.561

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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