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	hartrees
Energy at 0K	-271.378871
Energy at 298.15K	-271.390328
Nuclear repulsion energy	255.487695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3056	3005	27.98
2	A'	3053	3002	26.12
3	A'	2989	2940	80.58
4	A'	2976	2927	24.96
5	A'	2971	2922	20.85
6	A'	2937	2889	38.50
7	A'	1514	1489	1.56
8	A'	1485	1461	3.78
9	A'	1469	1445	3.43
10	A'	1398	1375	2.57
11	A'	1379	1356	7.60
12	A'	1348	1325	0.10
13	A'	1271	1250	0.86
14	A'	1242	1222	10.82
15	A'	1131	1113	0.35
16	A'	1005	988	3.01
17	A'	961	946	6.54
18	A'	939	923	3.74
19	A'	910	895	8.35
20	A'	822	808	7.83
21	A'	625	615	0.68
22	A'	392	386	0.21
23	A'	331	325	0.14
24	A'	77	76	4.19
25	A"	3048	2998	49.26
26	A"	3044	2994	0.60
27	A"	2988	2939	22.48
28	A"	2925	2876	121.43
29	A"	1495	1470	10.80
30	A"	1480	1455	0.86
31	A"	1467	1443	0.14
32	A"	1268	1247	2.74
33	A"	1197	1177	0.33
34	A"	1129	1111	0.09
35	A"	1037	1020	0.13
36	A"	1014	997	80.34
37	A"	920	905	0.01
38	A"	870	856	4.12
39	A"	376	370	0.46
40	A"	300	295	0.21
41	A"	262	258	0.00
42	A"	215	212	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.276	1.320	0.000
H2	-1.281	1.974	0.891
H3	-1.281	1.974	-0.891
H4	-2.215	0.739	0.000
C5	1.257	1.197	0.000
H6	2.128	0.519	0.000
H7	1.328	1.844	-0.893
H8	1.328	1.844	0.893
C9	-0.053	0.403	0.000
C10	-0.053	-0.759	1.031
C11	-0.053	-0.759	-1.031
H12	0.742	-0.745	1.802
H13	0.742	-0.745	-1.802
H14	-1.033	-0.924	1.526
H15	-1.033	-0.924	-1.526
O16	0.205	-1.746	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.1050	1.1050	1.1041	2.5357	3.4970	2.8022	2.8022	1.5277	2.6224	2.6224	3.4026	3.4026	2.7243	2.7243	3.4050
H2	1.1050		1.7813	1.7857	2.8000	3.8125	3.1632	2.6127	2.1834	2.9989	3.5592	3.5088	4.3279	2.9770	3.7814	4.1040
H3	1.1050	1.7813		1.7857	2.8000	3.8125	2.6127	3.1632	2.1834	3.5592	2.9989	4.3279	3.5088	3.7814	2.9770	4.1040
H4	1.1041	1.7857	1.7857		3.5021	4.3491	3.8174	3.8174	2.1879	2.8252	2.8252	3.7672	3.7672	2.5482	2.5482	3.4697
C5	2.5357	2.8000	2.8000	3.5021		1.1040	1.1050	1.1050	1.5317	2.5698	2.5698	2.6983	2.6983	3.4744	3.4744	3.1254
H6	3.4970	3.8125	3.8125	4.3491	1.1040		1.7871	1.7871	2.1846	2.7303	2.7303	2.6011	2.6011	3.7954	3.7954	2.9713
H7	2.8022	3.1632	2.6127	3.8174	1.1050	1.7871		1.7852	2.1865	3.5191	2.9499	3.7823	2.8057	4.3691	3.6933	3.8665
H8	2.8022	2.6127	3.1632	3.8174	1.1050	1.7871	1.7852		2.1865	2.9499	3.5191	2.8057	3.7823	3.6933	4.3691	3.8665
C9	1.5277	2.1834	2.1834	2.1879	1.5317	2.1846	2.1865	2.1865		1.5537	1.5537	2.2796	2.2796	2.2475	2.2475	2.1654
C10	2.6224	2.9989	3.5592	2.8252	2.5698	2.7303	3.5191	2.9499	1.5537		2.0628	1.1071	2.9428	1.1101	2.7438	1.4514
C11	2.6224	3.5592	2.9989	2.8252	2.5698	2.7303	2.9499	3.5191	1.5537	2.0628		2.9428	1.1071	2.7438	1.1101	1.4514
H12	3.4026	3.5088	4.3279	3.7672	2.6983	2.6011	3.7823	2.8057	2.2796	1.1071	2.9428		3.6039	1.8050	3.7760	2.1304
H13	3.4026	4.3279	3.5088	3.7672	2.6983	2.6011	2.8057	3.7823	2.2796	2.9428	1.1071	3.6039		3.7760	1.8050	2.1304
H14	2.7243	2.9770	3.7814	2.5482	3.4744	3.7954	4.3691	3.6933	2.2475	1.1101	2.7438	1.8050	3.7760		3.0522	2.1305
H15	2.7243	3.7814	2.9770	2.5482	3.4744	3.7954	3.6933	4.3691	2.2475	2.7438	1.1101	3.7760	1.8050	3.0522		2.1305
O16	3.4050	4.1040	4.1040	3.4697	3.1254	2.9713	3.8665	3.8665	2.1654	1.4514	1.4514	2.1304	2.1304	2.1305	2.1305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.959	C1	C9	C10	116.647
C1	C9	C11	116.647	H2	C1	H3	107.408
H2	C1	H4	107.864	H2	C1	C9	111.037
H3	C1	H4	107.864	H3	C1	C9	111.037
H4	C1	C9	111.456	C5	C9	C10	112.790
C5	C9	C11	112.790	H6	C5	H7	107.999
H6	C5	H8	107.999	H6	C5	C9	110.918
H7	C5	H8	107.763	H7	C5	C9	111.012
H8	C5	C9	111.012	C9	C10	H12	116.905
C9	C10	H14	114.036	C9	C10	O16	92.138
C9	C11	H13	116.905	C9	C11	H15	114.036
C9	C11	O16	92.138	C10	C9	C11	83.186
C10	O16	C11	90.571	H12	C10	H14	108.997
H12	C10	O16	112.043	H13	C11	H15	108.997
H13	C11	O16	112.043	H14	C10	O16	111.868
H15	C11	O16	111.868

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.505
2	H	0.160
3	H	0.160
4	H	0.160
5	C	-0.502
6	H	0.169
7	H	0.158
8	H	0.158
9	C	0.030
10	C	-0.049
11	C	-0.049
12	H	0.145
13	H	0.145
14	H	0.137
15	H	0.137
16	O	-0.454

	x	y	z	Total
	-0.328	1.889	0.000	1.917
CHELPG
AIM
ESP

	x	y	z
x	8.172	0.022	0.000
y	0.022	8.081	0.000
z	0.000	0.000	8.503

<r²>	159.997
(<r²>)^1/2	12.649

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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