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	hartrees
Energy at 0K	-271.438713
Energy at 298.15K	-271.450158
Nuclear repulsion energy	255.685731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3036	3004	39.52
2	A'	3034	3002	30.34
3	A'	2977	2946	98.85
4	A'	2961	2931	29.10
5	A'	2955	2925	24.11
6	A'	2931	2901	27.70
7	A'	1501	1485	1.51
8	A'	1472	1457	6.02
9	A'	1455	1440	4.32
10	A'	1385	1371	3.94
11	A'	1365	1351	12.17
12	A'	1343	1329	0.46
13	A'	1264	1251	0.54
14	A'	1234	1221	8.23
15	A'	1128	1116	0.42
16	A'	997	986	3.30
17	A'	951	941	8.16
18	A'	934	924	5.17
19	A'	911	901	6.55
20	A'	829	820	9.52
21	A'	626	620	0.77
22	A'	400	396	0.18
23	A'	332	328	0.12
24	A'	56	55	4.16
25	A"	3027	2995	64.47
26	A"	3022	2991	0.12
27	A"	2976	2945	15.63
28	A"	2919	2889	149.35
29	A"	1483	1468	9.81
30	A"	1468	1452	4.17
31	A"	1452	1437	0.03
32	A"	1271	1258	2.90
33	A"	1186	1174	0.07
34	A"	1131	1119	0.10
35	A"	1032	1021	0.15
36	A"	1002	991	78.98
37	A"	917	907	0.02
38	A"	867	858	4.53
39	A"	378	374	0.69
40	A"	305	302	0.13
41	A"	258	255	0.03
42	A"	210	208	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.270	1.305	0.000
H2	-1.284	1.958	0.888
H3	-1.284	1.958	-0.888
H4	-2.202	0.717	0.000
C5	1.259	1.210	0.000
H6	2.138	0.547	0.000
H7	1.324	1.857	-0.890
H8	1.324	1.857	0.890
C9	-0.040	0.403	0.000
C10	-0.040	-0.754	1.034
C11	-0.040	-0.754	-1.034
H12	0.789	-0.759	1.765
H13	0.789	-0.759	-1.765
H14	-0.999	-0.893	1.569
H15	-0.999	-0.893	-1.569
O16	0.148	-1.756	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.1029	1.1029	1.1015	2.5301	3.4913	2.7977	2.7977	1.5250	2.6118	2.6118	3.4079	3.4079	2.7140	2.7140	3.3727
H2	1.1029		1.7769	1.7804	2.7957	3.8073	3.1590	2.6106	2.1807	2.9876	3.5499	3.5285	4.3270	2.9451	3.7748	4.0781
H3	1.1029	1.7769		1.7804	2.7957	3.8073	2.6106	3.1590	2.1807	3.5499	2.9876	4.3270	3.5285	3.7748	2.9451	4.0781
H4	1.1015	1.7804	1.7804		3.4950	4.3431	3.8110	3.8110	2.1846	2.8122	2.8122	3.7734	3.7734	2.5497	2.5497	3.4111
C5	2.5301	2.7957	2.7957	3.4950		1.1016	1.1028	1.1028	1.5282	2.5713	2.5713	2.6857	2.6857	3.4613	3.4613	3.1663
H6	3.4913	3.8073	3.8073	4.3431	1.1016		1.7813	1.7813	2.1825	2.7395	2.7395	2.5771	2.5771	3.7916	3.7916	3.0431
H7	2.7977	3.1590	2.6106	3.8110	1.1028	1.7813		1.7804	2.1832	3.5190	2.9497	3.7661	2.8104	4.3601	3.6639	3.9024
H8	2.7977	2.6106	3.1590	3.8110	1.1028	1.7813	1.7804		2.1832	2.9497	3.5190	2.8104	3.7661	3.6639	4.3601	3.9024
C9	1.5250	2.1807	2.1807	2.1846	1.5282	2.1825	2.1832	2.1832		1.5523	1.5523	2.2702	2.2702	2.2501	2.2501	2.1671
C10	2.6118	2.9876	3.5499	2.8122	2.5713	2.7395	3.5190	2.9497	1.5523		2.0685	1.1048	2.9194	1.1070	2.7776	1.4518
C11	2.6118	3.5499	2.9876	2.8122	2.5713	2.7395	2.9497	3.5190	1.5523	2.0685		2.9194	1.1048	2.7776	1.1070	1.4518
H12	3.4079	3.5285	4.3270	3.7734	2.6857	2.5771	3.7661	2.8104	2.2702	1.1048	2.9194		3.5302	1.8037	3.7854	2.1257
H13	3.4079	4.3270	3.5285	3.7734	2.6857	2.5771	2.8104	3.7661	2.2702	2.9194	1.1048	3.5302		3.7854	1.8037	2.1257
H14	2.7140	2.9451	3.7748	2.5497	3.4613	3.7916	4.3601	3.6639	2.2501	1.1070	2.7776	1.8037	3.7854		3.1375	2.1260
H15	2.7140	3.7748	2.9451	2.5497	3.4613	3.7916	3.6639	4.3601	2.2501	2.7776	1.1070	3.7854	1.8037	3.1375		2.1260
O16	3.3727	4.0781	4.0781	3.4111	3.1663	3.0431	3.9024	3.9024	2.1671	1.4518	1.4518	2.1257	2.1257	2.1260	2.1260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.928	C1	C9	C10	116.149
C1	C9	C11	116.149	H2	C1	H3	107.337
H2	C1	H4	107.737	H2	C1	C9	111.147
H3	C1	H4	107.737	H3	C1	C9	111.147
H4	C1	C9	111.543	C5	C9	C10	113.169
C5	C9	C11	113.169	H6	C5	H7	107.814
H6	C5	H8	107.814	H6	C5	C9	111.145
H7	C5	H8	107.649	H7	C5	C9	111.128
H8	C5	C9	111.128	C9	C10	H12	116.369
C9	C10	H14	114.549	C9	C10	O16	92.274
C9	C11	H13	116.369	C9	C11	H15	114.549
C9	C11	O16	92.274	C10	C9	C11	83.561
C10	O16	C11	90.862	H12	C10	H14	109.269
H12	C10	O16	111.782	H13	C11	H15	109.269
H13	C11	O16	111.782	H14	C10	O16	111.671
H15	C11	O16	111.671

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

using model chemistry: PBEPBE/6-311G*

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	-0.625
2	H	0.217
3	H	0.217
4	H	0.216
5	C	-0.628
6	H	0.224
7	H	0.216
8	H	0.216
9	C	-0.203
10	C	-0.155
11	C	-0.155
12	H	0.194
13	H	0.194
14	H	0.188
15	H	0.188
16	O	-0.303

	x	y	z	Total
	-0.245	1.890	0.000	1.906
CHELPG
AIM
ESP

	x	y	z
x	8.816	0.012	0.000
y	0.012	8.824	0.000
z	0.000	0.000	9.109

<r²>	160.297
(<r²>)^1/2	12.661

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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