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	hartrees
Energy at 0K	-271.631943
Energy at 298.15K	-271.643572
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3011	30.95
2	A'	3142	3010	25.59
3	A'	3102	2972	65.64
4	A'	3057	2928	26.10
5	A'	3051	2923	23.54
6	A'	3044	2916	23.57
7	A'	1519	1455	2.06
8	A'	1485	1422	4.13
9	A'	1468	1406	2.78
10	A'	1401	1342	4.36
11	A'	1391	1332	9.87
12	A'	1377	1319	1.75
13	A'	1304	1249	0.29
14	A'	1270	1217	7.46
15	A'	1163	1114	1.70
16	A'	1037	993	9.85
17	A'	993	951	8.36
18	A'	951	911	3.09
19	A'	942	902	8.89
20	A'	849	813	10.04
21	A'	648	620	0.86
22	A'	399	382	0.04
23	A'	333	319	0.09
24	A'	88	84	5.88
25	A"	3134	3002	50.31
26	A"	3131	2999	3.01
27	A"	3102	2971	12.57
28	A"	3035	2907	126.15
29	A"	1498	1435	2.33
30	A"	1481	1418	9.29
31	A"	1463	1401	0.04
32	A"	1295	1241	0.17
33	A"	1221	1169	0.04
34	A"	1148	1100	0.13
35	A"	1059	1014	79.50
36	A"	1045	1001	0.53
37	A"	930	891	0.08
38	A"	894	856	3.09
39	A"	380	364	0.75
40	A"	305	293	0.30
41	A"	261	250	0.04
42	A"	205	196	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.265	1.313	0.000
H2	-1.265	1.961	0.885
H3	-1.265	1.961	-0.885
H4	-2.199	0.740	0.000
C5	1.247	1.175	0.000
H6	2.105	0.494	0.000
H7	1.321	1.816	-0.887
H8	1.321	1.816	0.887
C9	-0.058	0.399	0.000
C10	-0.058	-0.750	1.024
C11	-0.058	-0.750	-1.024
H12	0.724	-0.733	1.793
H13	0.724	-0.733	-1.793
H14	-1.034	-0.935	1.495
H15	-1.034	-0.935	-1.495
O16	0.219	-1.721	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0967	1.0967	1.0954	2.5160	3.4683	2.7794	2.7794	1.5145	2.6008	2.6008	3.3700	3.3700	2.7099	2.7099	3.3777
H2	1.0967		1.7692	1.7736	2.7768	3.7805	3.1374	2.5895	2.1636	2.9716	3.5289	3.4696	4.2875	2.9690	3.7558	4.0675
H3	1.0967	1.7692		1.7736	2.7768	3.7805	2.5895	3.1374	2.1636	3.5289	2.9716	4.2875	3.4696	3.7558	2.9690	4.0675
H4	1.0954	1.7736	1.7736		3.4731	4.3107	3.7854	3.7854	2.1679	2.8025	2.8025	3.7319	3.7319	2.5296	2.5296	3.4500
C5	2.5160	2.7768	2.7768	3.4731		1.0955	1.0966	1.0966	1.5184	2.5413	2.5413	2.6697	2.6697	3.4484	3.4484	3.0733
H6	3.4683	3.7805	3.7805	4.3107	1.0955		1.7749	1.7749	2.1648	2.6969	2.6969	2.5739	2.5739	3.7589	3.7589	2.9090
H7	2.7794	3.1374	2.5895	3.7854	1.0966	1.7749		1.7732	2.1668	3.4838	2.9165	3.7459	2.7700	4.3343	3.6719	3.8095
H8	2.7794	2.5895	3.1374	3.7854	1.0966	1.7749	1.7732		2.1668	2.9165	3.4838	2.7700	3.7459	3.6719	4.3343	3.8095
C9	1.5145	2.1636	2.1636	2.1679	1.5184	2.1648	2.1668	2.1668		1.5391	1.5391	2.2597	2.2597	2.2288	2.2288	2.1378
C10	2.6008	2.9716	3.5289	2.8025	2.5413	2.6969	3.4838	2.9165	1.5391		2.0475	1.0971	2.9234	1.0996	2.7079	1.4376
C11	2.6008	3.5289	2.9716	2.8025	2.5413	2.6969	2.9165	3.4838	1.5391	2.0475		2.9234	1.0971	2.7079	1.0996	1.4376
H12	3.3700	3.4696	4.2875	3.7319	2.6697	2.5739	3.7459	2.7700	2.2597	1.0971	2.9234		3.5861	1.7945	3.7343	2.1090
H13	3.3700	4.2875	3.4696	3.7319	2.6697	2.5739	2.7700	3.7459	2.2597	2.9234	1.0971	3.5861		3.7343	1.7945	2.1090
H14	2.7099	2.9690	3.7558	2.5296	3.4484	3.7589	4.3343	3.6719	2.2288	1.0996	2.7079	1.7945	3.7343		2.9906	2.1032
H15	2.7099	3.7558	2.9690	2.5296	3.4484	3.7589	3.6719	4.3343	2.2288	2.7079	1.0996	3.7343	1.7945	2.9906		2.1032
O16	3.3777	4.0675	4.0675	3.4500	3.0733	2.9090	3.8095	3.8095	2.1378	1.4376	1.4376	2.1090	2.1090	2.1032	2.1032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	112.110	C1	C9	C10	116.799
C1	C9	C11	116.799	H2	C1	H3	107.538
H2	C1	H4	108.021	H2	C1	C9	110.896
H3	C1	H4	108.021	H3	C1	C9	110.896
H4	C1	C9	111.320	C5	C9	C10	112.441
C5	C9	C11	112.441	H6	C5	H7	108.127
H6	C5	H8	108.127	H6	C5	C9	110.791
H7	C5	H8	107.906	H7	C5	C9	110.886
H8	C5	C9	110.886	C9	C10	H12	117.014
C9	C10	H14	114.237	C9	C10	O16	91.746
C9	C11	H13	117.014	C9	C11	H15	114.237
C9	C11	O16	91.746	C10	C9	C11	83.392
C10	O16	C11	90.815	H12	C10	H14	109.556
H12	C10	O16	111.919	H13	C11	H15	109.556
H13	C11	O16	111.919	H14	C10	O16	111.277
H15	C11	O16	111.277

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

using model chemistry: B1B95/aug-cc-pVDZ

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	0.789
2	H	-0.102
3	H	-0.102
4	H	-0.257
5	C	0.910
6	H	-0.201
7	H	-0.142
8	H	-0.142
9	C	-1.128
10	C	1.406
11	C	1.406
12	H	-0.401
13	H	-0.401
14	H	-0.475
15	H	-0.475
16	O	-0.685

	x	y	z	Total
	-0.439	1.967	0.000	2.015
CHELPG
AIM
ESP

	x	y	z
x	9.464	-0.015	0.000
y	-0.015	9.713	0.000
z	0.000	0.000	9.593

<r²>	157.690
(<r²>)^1/2	12.557

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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