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	hartrees
Energy at 0K	-271.698392
Energy at 298.15K	-271.709878
Nuclear repulsion energy	252.928210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	3009	123.31
2	A'	3126	3005	51.63
3	A'	3118	2997	2.39
4	A'	3067	2948	0.22
5	A'	3032	2914	26.95
6	A'	3028	2910	31.29
7	A'	1544	1484	2.69
8	A'	1523	1464	6.81
9	A'	1510	1451	6.35
10	A'	1446	1390	6.85
11	A'	1430	1375	19.09
12	A'	1378	1325	3.54
13	A'	1310	1259	3.13
14	A'	1270	1220	4.39
15	A'	1121	1078	0.08
16	A'	1013	974	0.46
17	A'	979	941	2.20
18	A'	938	901	0.04
19	A'	922	887	7.95
20	A'	823	791	16.35
21	A'	634	610	0.37
22	A'	411	395	0.64
23	A'	340	327	0.45
24	A'	61	59	10.36
25	A"	3124	3002	0.00
26	A"	3120	2999	82.91
27	A"	3112	2991	0.00
28	A"	3056	2938	139.04
29	A"	1534	1475	8.58
30	A"	1518	1459	11.41
31	A"	1511	1452	0.00
32	A"	1318	1267	3.72
33	A"	1238	1190	3.78
34	A"	1127	1083	0.00
35	A"	1067	1025	0.00
36	A"	962	925	46.78
37	A"	950	913	0.00
38	A"	888	853	11.11
39	A"	389	374	0.80
40	A"	310	298	0.00
41	A"	244	235	0.02
42	A"	199	192	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.272	1.268	0.000
H2	-1.306	1.915	0.887
H3	-1.306	1.915	-0.887
H4	-2.176	0.646	0.000
C5	1.272	1.268	0.000
H6	2.176	0.645	0.000
H7	1.306	1.915	-0.887
H8	1.306	1.915	0.887
C9	0.000	0.403	0.000
C10	-0.000	-0.744	1.067
C11	-0.000	-0.744	-1.067
H12	0.899	-0.814	1.691
H13	0.899	-0.814	-1.691
H14	-0.899	-0.814	1.691
H15	-0.899	-0.814	-1.691
O16	0.000	-1.800	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0988	1.0988	1.0977	2.5433	3.5034	2.8015	2.8015	1.5380	2.6078	2.6078	3.4505	3.4505	2.7076	2.7076	3.3207
H2	1.0988		1.7743	1.7768	2.8015	3.8106	3.1569	2.6111	2.1862	2.9677	3.5485	3.5996	4.3540	2.8740	3.7762	4.0365
H3	1.0988	1.7743		1.7768	2.8015	3.8106	2.6111	3.1569	2.1862	3.5485	2.9677	4.3540	3.5996	3.7762	2.8740	4.0365
H4	1.0977	1.7768	1.7768		3.5034	4.3521	3.8106	3.8106	2.1896	2.7934	2.7934	3.8010	3.8010	2.5727	2.5727	3.2734
C5	2.5433	2.8015	2.8015	3.5034		1.0977	1.0988	1.0988	1.5380	2.6078	2.6078	2.7077	2.7077	3.4505	3.4505	3.3206
H6	3.5034	3.8106	3.8106	4.3521	1.0977		1.7768	1.7768	2.1895	2.7934	2.7934	2.5728	2.5728	3.8010	3.8010	3.2733
H7	2.8015	3.1569	2.6111	3.8106	1.0988	1.7768		1.7743	2.1862	3.5485	2.9677	3.7763	2.8740	4.3540	3.5996	4.0365
H8	2.8015	2.6111	3.1569	3.8106	1.0988	1.7768	1.7743		2.1862	2.9677	3.5485	2.8740	3.7763	3.5996	4.3540	4.0365
C9	1.5380	2.1862	2.1862	2.1896	1.5380	2.1895	2.1862	2.1862		1.5658	1.5658	2.2690	2.2690	2.2690	2.2690	2.2025
C10	2.6078	2.9677	3.5485	2.7934	2.6078	2.7934	3.5485	2.9677	1.5658		2.1331	1.0971	2.9013	1.0971	2.9012	1.5009
C11	2.6078	3.5485	2.9677	2.7934	2.6078	2.7934	2.9677	3.5485	1.5658	2.1331		2.9013	1.0971	2.9012	1.0971	1.5009
H12	3.4505	3.5996	4.3540	3.8010	2.7077	2.5728	3.7763	2.8740	2.2690	1.0971	2.9013		3.3818	1.7988	3.8304	2.1540
H13	3.4505	4.3540	3.5996	3.8010	2.7077	2.5728	2.8740	3.7763	2.2690	2.9013	1.0971	3.3818		3.8304	1.7988	2.1540
H14	2.7076	2.8740	3.7762	2.5727	3.4505	3.8010	4.3540	3.5996	2.2690	1.0971	2.9012	1.7988	3.8304		3.3816	2.1540
H15	2.7076	3.7762	2.8740	2.5727	3.4505	3.8010	3.5996	4.3540	2.2690	2.9012	1.0971	3.8304	1.7988	3.3816		2.1540
O16	3.3207	4.0365	4.0365	3.2734	3.3206	3.2733	4.0365	4.0365	2.2025	1.5009	1.5009	2.1540	2.1540	2.1540	2.1540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.545	C1	C9	C10	114.319
C1	C9	C11	114.319	H2	C1	H3	107.673
H2	C1	H4	107.972	H2	C1	C9	110.915
H3	C1	H4	107.972	H3	C1	C9	110.915
H4	C1	C9	111.247	C5	C9	C10	114.319
C5	C9	C11	114.319	H6	C5	H7	107.972
H6	C5	H8	107.972	H6	C5	C9	111.247
H7	C5	H8	107.673	H7	C5	C9	110.915
H8	C5	C9	110.915	C9	C10	H12	115.754
C9	C10	H14	115.752	C9	C10	O16	91.784
C9	C11	H13	115.754	C9	C11	H15	115.752
C9	C11	O16	91.784	C10	C9	C11	85.865
C10	O16	C11	90.568	H12	C10	H14	110.131
H12	C10	O16	111.058	H13	C11	H15	110.131
H13	C11	O16	111.058	H14	C10	O16	111.058
H15	C11	O16	111.058

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

using model chemistry: B3LYP/LANL2DZ

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	-0.706
2	H	0.199
3	H	0.199
4	H	0.211
5	C	-0.706
6	H	0.211
7	H	0.199
8	H	0.199
9	C	0.351
10	C	-0.310
11	C	-0.310
12	H	0.194
13	H	0.194
14	H	0.194
15	H	0.194
16	O	-0.313

<r²>	162.589
(<r²>)^1/2	12.751

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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