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	hartrees
Energy at 0K	-271.595545
Energy at 298.15K	-271.606927
HF Energy	-271.595545
Nuclear repulsion energy	253.832641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3027	3002	38.10
2	A'	3024	2999	33.21
3	A'	2965	2941	102.05
4	A'	2960	2936	42.05
5	A'	2954	2930	10.60
6	A'	2927	2904	22.92
7	A'	1528	1516	1.17
8	A'	1495	1483	3.08
9	A'	1481	1469	2.54
10	A'	1414	1403	1.06
11	A'	1393	1382	2.77
12	A'	1351	1340	1.56
13	A'	1260	1250	1.74
14	A'	1231	1221	10.75
15	A'	1121	1112	0.18
16	A'	988	980	1.97
17	A'	953	945	1.51
18	A'	925	917	8.65
19	A'	898	891	4.85
20	A'	816	810	10.04
21	A'	616	611	0.56
22	A'	400	397	0.12
23	A'	332	330	0.13
24	A'	52	52	3.88
25	A"	3018	2993	63.49
26	A"	3012	2988	0.15
27	A"	2963	2939	12.37
28	A"	2916	2892	141.94
29	A"	1507	1495	10.67
30	A"	1493	1481	0.29
31	A"	1479	1467	0.03
32	A"	1279	1269	2.95
33	A"	1191	1182	0.49
34	A"	1131	1122	0.06
35	A"	1046	1038	0.05
36	A"	978	970	80.95
37	A"	927	920	0.35
38	A"	855	848	3.42
39	A"	379	376	0.73
40	A"	303	301	0.07
41	A"	250	248	0.03
42	A"	213	211	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.278	1.307	0.000
H2	-1.296	1.960	0.890
H3	-1.296	1.960	-0.890
H4	-2.207	0.713	0.000
C5	1.270	1.235	0.000
H6	2.161	0.585	0.000
H7	1.326	1.884	-0.891
H8	1.326	1.884	0.891
C9	-0.030	0.405	0.000
C10	-0.030	-0.767	1.042
C11	-0.030	-0.767	-1.042
H12	0.814	-0.782	1.758
H13	0.814	-0.782	-1.758
H14	-0.975	-0.880	1.609
H15	-0.975	-0.880	-1.609
O16	0.111	-1.767	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.1039	1.1039	1.1028	2.5488	3.5134	2.8116	2.8116	1.5402	2.6357	2.6357	3.4394	3.4394	2.7324	2.7324	3.3737
H2	1.1039		1.7801	1.7824	2.8107	3.8247	3.1701	2.6224	2.1939	3.0107	3.5738	3.5666	4.3565	2.9473	3.7968	4.0821
H3	1.1039	1.7801		1.7824	2.8107	3.8247	2.6224	3.1701	2.1939	3.5738	3.0107	4.3565	3.5666	3.7968	2.9473	4.0821
H4	1.1028	1.7824	1.7824		3.5159	4.3693	3.8268	3.8268	2.1989	2.8314	2.8314	3.8012	3.8012	2.5781	2.5781	3.3950
C5	2.5488	2.8107	2.8107	3.5159		1.1027	1.1038	1.1038	1.5425	2.6048	2.6048	2.7144	2.7144	3.4791	3.4791	3.2185
H6	3.5134	3.8247	3.8247	4.3693	1.1027		1.7831	1.7831	2.1977	2.7769	2.7769	2.6025	2.6025	3.8167	3.8167	3.1198
H7	2.8116	3.1701	2.6224	3.8268	1.1038	1.7831		1.7823	2.1955	3.5502	2.9819	3.7933	2.8500	4.3802	3.6674	3.9501
H8	2.8116	2.6224	3.1701	3.8268	1.1038	1.7831	1.7823		2.1955	2.9819	3.5502	2.8500	3.7933	3.6674	4.3802	3.9501
C9	1.5402	2.1939	2.1939	2.1989	1.5425	2.1977	2.1955	2.1955		1.5681	1.5681	2.2825	2.2825	2.2658	2.2658	2.1766
C10	2.6357	3.0107	3.5738	2.8314	2.6048	2.7769	3.5502	2.9819	1.5681		2.0831	1.1066	2.9238	1.1083	2.8166	1.4506
C11	2.6357	3.5738	3.0107	2.8314	2.6048	2.7769	2.9819	3.5502	1.5681	2.0831		2.9238	1.1066	2.8166	1.1083	1.4506
H12	3.4394	3.5666	4.3565	3.8012	2.7144	2.6025	3.7933	2.8500	2.2825	1.1066	2.9238		3.5158	1.7973	3.8140	2.1341
H13	3.4394	4.3565	3.5666	3.8012	2.7144	2.6025	2.8500	3.7933	2.2825	2.9238	1.1066	3.5158		3.8140	1.7973	2.1341
H14	2.7324	2.9473	3.7968	2.5781	3.4791	3.8167	4.3802	3.6674	2.2658	1.1083	2.8166	1.7973	3.8140		3.2186	2.1346
H15	2.7324	3.7968	2.9473	2.5781	3.4791	3.8167	3.6674	4.3802	2.2658	2.8166	1.1083	3.8140	1.7973	3.2186		2.1346
O16	3.3737	4.0821	4.0821	3.3950	3.2185	3.1198	3.9501	3.9501	2.1766	1.4506	1.4506	2.1341	2.1341	2.1346	2.1346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.551	C1	C9	C10	115.979
C1	C9	C11	115.979	H2	C1	H3	107.467
H2	C1	H4	107.755	H2	C1	C9	111.074
H3	C1	H4	107.755	H3	C1	C9	111.074
H4	C1	C9	111.534	C5	C9	C10	113.735
C5	C9	C11	113.735	H6	C5	H7	107.819
H6	C5	H8	107.819	H6	C5	C9	111.282
H7	C5	H8	107.671	H7	C5	C9	111.044
H8	C5	C9	111.044	C9	C10	H12	116.093
C9	C10	H14	114.599	C9	C10	O16	92.197
C9	C11	H13	116.093	C9	C11	H15	114.599
C9	C11	O16	92.197	C10	C9	C11	83.244
C10	O16	C11	91.778	H12	C10	H14	108.475
H12	C10	O16	112.439	H13	C11	H15	108.475
H13	C11	O16	112.439	H14	C10	O16	112.370
H15	C11	O16	112.370

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

using model chemistry: BLYP/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	-0.437
2	H	0.131
3	H	0.131
4	H	0.134
5	C	-0.435
6	H	0.139
7	H	0.130
8	H	0.130
9	C	0.102
10	C	-0.009
11	C	-0.009
12	H	0.116
13	H	0.116
14	H	0.111
15	H	0.111
16	O	-0.463

	x	y	z	Total
	-0.184	1.951	0.000	1.959
CHELPG
AIM
ESP

	x	y	z
x	8.151	0.008	0.000
y	0.008	8.089	0.000
z	0.000	0.000	8.555

<r²>	162.083
(<r²>)^1/2	12.731

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

using model chemistry: BLYP/6-31G*

States and conformations

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