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	hartrees
Energy at 0K	-270.288404
Energy at 298.15K	-270.299980
Nuclear repulsion energy	258.869575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3068	3010	14.58
2	A'	3066	3009	15.90
3	A'	2993	2937	48.29
4	A'	2976	2921	18.28
5	A'	2973	2917	16.43
6	A'	2920	2866	47.82
7	A'	1476	1448	3.14
8	A'	1449	1422	3.92
9	A'	1428	1401	3.09
10	A'	1365	1339	13.32
11	A'	1358	1333	9.57
12	A'	1339	1314	7.03
13	A'	1279	1255	0.81
14	A'	1249	1225	6.38
15	A'	1140	1118	1.25
16	A'	1031	1012	7.97
17	A'	980	961	5.60
18	A'	929	912	1.58
19	A'	919	902	11.16
20	A'	833	817	6.85
21	A'	642	630	0.86
22	A'	389	382	0.38
23	A'	327	321	0.18
24	A'	116	113	4.83
25	A"	3062	3005	28.84
26	A"	3060	3003	1.00
27	A"	2992	2936	26.06
28	A"	2907	2853	93.25
29	A"	1456	1429	8.83
30	A"	1438	1411	4.70
31	A"	1423	1397	0.33
32	A"	1251	1227	3.20
33	A"	1195	1173	0.03
34	A"	1121	1100	0.00
35	A"	1064	1044	81.42
36	A"	1017	998	0.03
37	A"	908	891	0.31
38	A"	872	856	4.63
39	A"	372	365	0.38
40	A"	303	297	0.34
41	A"	282	277	0.04
42	A"	214	210	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.258	1.326	0.000
H2	-1.250	1.982	0.889
H3	-1.250	1.982	-0.889
H4	-2.208	0.765	0.000
C5	1.241	1.140	0.000
H6	2.081	0.425	0.000
H7	1.336	1.783	-0.892
H8	1.336	1.783	0.892
C9	-0.074	0.401	0.000
C10	-0.074	-0.752	1.012
C11	-0.074	-0.752	-1.012
H12	0.669	-0.706	1.832
H13	0.669	-0.706	-1.832
H14	-1.080	-0.955	1.442
H15	-1.080	-0.955	-1.442
O16	0.278	-1.698	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.1042	1.1042	1.1036	2.5055	3.4588	2.7808	2.7808	1.5023	2.5969	2.5969	3.3465	3.3465	2.7045	2.7045	3.3914
H2	1.1042		1.7774	1.7855	2.7749	3.7828	3.1459	2.5932	2.1609	2.9781	3.5308	3.4345	4.2786	2.9927	3.7528	4.0815
H3	1.1042	1.7774		1.7855	2.7749	3.7828	2.5932	3.1459	2.1609	3.5308	2.9781	4.2786	3.4345	3.7528	2.9927	4.0815
H4	1.1036	1.7855	1.7855		3.4691	4.3030	3.7938	3.7938	2.1647	2.8069	2.8069	3.7146	3.7146	2.5120	2.5120	3.4991
C5	2.5055	2.7749	2.7749	3.4691		1.1038	1.1042	1.1042	1.5084	2.5167	2.5167	2.6628	2.6628	3.4429	3.4429	2.9967
H6	3.4588	3.7828	3.7828	4.3030	1.1038		1.7882	1.7882	2.1558	2.6564	2.6564	2.5746	2.5746	3.7387	3.7387	2.7855
H7	2.7808	3.1459	2.5932	3.7938	1.1042	1.7882		1.7848	2.1670	3.4704	2.9036	3.7500	2.7431	4.3340	3.6926	3.7461
H8	2.7808	2.5932	3.1459	3.7938	1.1042	1.7882	1.7848		2.1670	2.9036	3.4704	2.7431	3.7500	3.6926	4.3340	3.7461
C9	1.5023	2.1609	2.1609	2.1647	1.5084	2.1558	2.1670	2.1670		1.5342	1.5342	2.2657	2.2657	2.2202	2.2202	2.1279
C10	2.5969	2.9781	3.5308	2.8069	2.5167	2.6564	3.4704	2.9036	1.5342		2.0242	1.1075	2.9397	1.1124	2.6601	1.4292
C11	2.5969	3.5308	2.9781	2.8069	2.5167	2.6564	2.9036	3.4704	1.5342	2.0242		2.9397	1.1075	2.6601	1.1124	1.4292
H12	3.3465	3.4345	4.2786	3.7146	2.6628	2.5746	3.7500	2.7431	2.2657	1.1075	2.9397		3.6633	1.8092	3.7202	2.1192
H13	3.3465	4.2786	3.4345	3.7146	2.6628	2.5746	2.7431	3.7500	2.2657	2.9397	1.1075	3.6633		3.7202	1.8092	2.1192
H14	2.7045	2.9927	3.7528	2.5120	3.4429	3.7387	4.3340	3.6926	2.2202	1.1124	2.6601	1.8092	3.7202		2.8845	2.1155
H15	2.7045	3.7528	2.9927	2.5120	3.4429	3.7387	3.6926	4.3340	2.2202	2.6601	1.1124	3.7202	1.8092	2.8845		2.1155
O16	3.3914	4.0815	4.0815	3.4991	2.9967	2.7855	3.7461	3.7461	2.1279	1.4292	1.4292	2.1192	2.1192	2.1155	2.1155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	112.644	C1	C9	C10	117.569
C1	C9	C11	117.569	H2	C1	H3	107.187
H2	C1	H4	107.947	H2	C1	C9	111.081
H3	C1	H4	107.947	H3	C1	C9	111.081
H4	C1	C9	111.420	C5	C9	C10	111.610
C5	C9	C11	111.610	H6	C5	H7	108.168
H6	C5	H8	108.168	H6	C5	C9	110.271
H7	C5	H8	107.846	H7	C5	C9	111.136
H8	C5	C9	111.136	C9	C10	H12	117.199
C9	C10	H14	113.081	C9	C10	O16	91.724
C9	C11	H13	117.199	C9	C11	H15	113.081
C9	C11	O16	91.724	C10	C9	C11	82.554
C10	O16	C11	90.175	H12	C10	H14	109.168
H12	C10	O16	112.709	H13	C11	H15	109.168
H13	C11	O16	112.709	H14	C10	O16	112.081
H15	C11	O16	112.081

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

using model chemistry: LSDA/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	-0.431
2	H	0.141
3	H	0.141
4	H	0.135
5	C	-0.427
6	H	0.148
7	H	0.137
8	H	0.137
9	C	-0.004
10	C	-0.006
11	C	-0.006
12	H	0.125
13	H	0.125
14	H	0.111
15	H	0.111
16	O	-0.437

	x	y	z	Total
	-0.444	1.839	0.000	1.892
CHELPG
AIM
ESP

	x	y	z
x	8.320	0.065	0.000
y	0.065	8.116	0.000
z	0.000	0.000	8.569

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G**

States and conformations

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