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	hartrees
Energy at 0K	-270.036437
Energy at 298.15K	-270.048377
Nuclear repulsion energy	258.367689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	2932	172.57
2	A'	3237	2928	62.94
3	A'	3228	2919	10.07
4	A'	3200	2894	0.23
5	A'	3172	2868	38.72
6	A'	3165	2863	30.64
7	A'	1686	1525	1.22
8	A'	1638	1481	5.56
9	A'	1622	1467	3.31
10	A'	1562	1413	4.98
11	A'	1546	1398	5.46
12	A'	1538	1391	3.79
13	A'	1411	1276	0.50
14	A'	1382	1249	12.07
15	A'	1286	1163	2.83
16	A'	1125	1018	25.38
17	A'	1067	965	14.12
18	A'	1052	951	1.87
19	A'	1003	907	0.69
20	A'	938	848	13.04
21	A'	686	620	0.32
22	A'	439	397	0.00
23	A'	367	332	0.05
24	A'	12	11	6.66
25	A"	3233	2924	0.08
26	A"	3228	2920	109.99
27	A"	3219	2911	0.27
28	A"	3187	2882	162.45
29	A"	1665	1505	4.39
30	A"	1641	1484	6.52
31	A"	1621	1466	0.00
32	A"	1447	1308	1.10
33	A"	1337	1209	0.01
34	A"	1275	1154	0.00
35	A"	1168	1056	114.81
36	A"	1160	1049	0.00
37	A"	1022	924	0.00
38	A"	959	867	1.86
39	A"	420	380	1.35
40	A"	341	308	0.00
41	A"	285	258	0.22
42	A"	244	221	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.268	1.242	0.000
H2	-1.310	1.882	0.877
H3	-1.310	1.882	-0.877
H4	-2.158	0.622	0.000
C5	1.252	1.266	0.000
H6	2.154	0.662	0.000
H7	1.282	1.907	-0.877
H8	1.282	1.907	0.877
C9	0.000	0.396	0.000
C10	0.008	-0.758	1.025
C11	0.008	-0.758	-1.025
H12	0.898	-0.830	1.642
H13	0.898	-0.830	-1.642
H14	-0.870	-0.832	1.658
H15	-0.870	-0.832	-1.658
O16	0.000	-1.733	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0865	1.0865	1.0851	2.5194	3.4699	2.7766	2.7766	1.5236	2.5838	2.5838	3.4174	3.4174	2.6852	2.6852	3.2340
H2	1.0865		1.7541	1.7541	2.7766	3.7750	3.1291	2.5915	2.1658	2.9538	3.5103	3.5795	4.3097	2.8583	3.7401	3.9439
H3	1.0865	1.7541		1.7541	2.7766	3.7750	2.5915	3.1291	2.1658	3.5103	2.9538	4.3097	3.5795	3.7401	2.8583	3.9439
H4	1.0851	1.7541	1.7541		3.4700	4.3118	3.7751	3.7751	2.1697	2.7651	2.7651	3.7608	3.7608	2.5541	2.5541	3.1943
C5	2.5194	2.7766	2.7766	3.4700		1.0851	1.0864	1.0864	1.5239	2.5867	2.5867	2.6856	2.6856	3.4136	3.4136	3.2497
H6	3.4699	3.7750	3.7750	4.3118	1.0851		1.7542	1.7542	2.1699	2.7695	2.7695	2.5493	2.5493	3.7584	3.7584	3.2212
H7	2.7766	3.1291	2.5915	3.7751	1.0864	1.7542		1.7534	2.1661	3.5125	2.9567	3.7389	2.8672	4.3079	3.5696	3.9573
H8	2.7766	2.5915	3.1291	3.7751	1.0864	1.7542	1.7534		2.1661	2.9567	3.5125	2.8672	3.7389	3.5696	4.3079	3.9573
C9	1.5236	2.1658	2.1658	2.1697	1.5239	2.1699	2.1661	2.1661		1.5437	1.5437	2.2376	2.2376	2.2398	2.2398	2.1298
C10	2.5838	2.9538	3.5103	2.7651	2.5867	2.7695	3.5125	2.9567	1.5437		2.0505	1.0853	2.8129	1.0852	2.8247	1.4154
C11	2.5838	3.5103	2.9538	2.7651	2.5867	2.7695	2.9567	3.5125	1.5437	2.0505		2.8129	1.0853	2.8247	1.0852	1.4154
H12	3.4174	3.5795	4.3097	3.7608	2.6856	2.5493	3.7389	2.8672	2.2376	1.0853	2.8129		3.2842	1.7682	3.7443	2.0783
H13	3.4174	4.3097	3.5795	3.7608	2.6856	2.5493	2.8672	3.7389	2.2376	2.8129	1.0853	3.2842		3.7443	1.7682	2.0783
H14	2.6852	2.8583	3.7401	2.5541	3.4136	3.7584	4.3079	3.5696	2.2398	1.0852	2.8247	1.7682	3.7443		3.3169	2.0784
H15	2.6852	3.7401	2.8583	2.5541	3.4136	3.7584	3.5696	4.3079	2.2398	2.8247	1.0852	3.7443	1.7682	3.3169		2.0784
O16	3.2340	3.9439	3.9439	3.1943	3.2497	3.2212	3.9573	3.9573	2.1298	1.4154	1.4154	2.0783	2.0783	2.0784	2.0784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.523	C1	C9	C10	114.783
C1	C9	C11	114.783	H2	C1	H3	107.647
H2	C1	H4	107.748	H2	C1	C9	111.042
H3	C1	H4	107.748	H3	C1	C9	111.042
H4	C1	C9	111.443	C5	C9	C10	114.965
C5	C9	C11	114.965	H6	C5	H7	107.765
H6	C5	H8	107.765	H6	C5	C9	111.441
H7	C5	H8	107.596	H7	C5	C9	111.051
H8	C5	C9	111.051	C9	C10	H12	115.564
C9	C10	H14	115.765	C9	C10	O16	91.963
C9	C11	H13	115.564	C9	C11	H15	115.765
C9	C11	O16	91.963	C10	C9	C11	83.236
C10	O16	C11	92.832	H12	C10	H14	109.113
H12	C10	O16	111.744	H13	C11	H15	109.113
H13	C11	O16	111.744	H14	C10	O16	111.758
H15	C11	O16	111.758

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

using model chemistry: HF/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	CHELPG	ESP
1	C	-0.595	-0.320	-0.539
2	H	0.210	0.072	0.129
3	H	0.210	0.072	0.129
4	H	0.213	0.082	0.136
5	C	-0.595	-0.322	-0.511
6	H	0.212	0.083	0.128
7	H	0.210	0.073	0.122
8	H	0.210	0.073	0.122
9	C	-0.269	0.191	0.366
10	C	-0.048	0.317	0.151
11	C	-0.048	0.317	0.151
12	H	0.188	-0.028	0.022
13	H	0.188	-0.028	0.022
14	H	0.188	-0.027	0.022
15	H	0.188	-0.027	0.022
16	O	-0.462	-0.530	-0.472

	x	y	z	Total
	0.010	2.197	0.000	2.197
CHELPG
AIM
ESP	0.016	2.223	0.000	2.223

	x	y	z
x	7.829	-0.001	0.000
y	-0.001	7.878	0.000
z	0.000	0.000	8.176

<r²>	158.178
(<r²>)^1/2	12.577

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

using model chemistry: HF/6-311G*

States and conformations

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