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	hartrees
Energy at 0K	-271.477660
Energy at 298.15K	-271.489114
Nuclear repulsion energy	256.029641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3033	3013	30.80
2	A'	3032	3011	24.37
3	A'	2973	2952	72.50
4	A'	2959	2939	26.88
5	A'	2954	2934	21.08
6	A'	2925	2905	30.10
7	A'	1479	1469	1.91
8	A'	1452	1442	4.04
9	A'	1436	1426	3.20
10	A'	1369	1360	2.95
11	A'	1349	1340	10.32
12	A'	1325	1316	0.92
13	A'	1255	1246	0.98
14	A'	1225	1216	7.21
15	A'	1120	1112	0.48
16	A'	992	985	3.47
17	A'	948	942	6.54
18	A'	927	920	4.03
19	A'	903	897	7.51
20	A'	819	813	10.52
21	A'	623	619	0.78
22	A'	396	394	0.06
23	A'	329	327	0.11
24	A'	72	72	4.41
25	A"	3024	3003	51.00
26	A"	3020	2999	0.03
27	A"	2972	2952	19.19
28	A"	2915	2895	129.03
29	A"	1461	1451	7.22
30	A"	1446	1436	4.17
31	A"	1431	1421	0.02
32	A"	1258	1249	1.15
33	A"	1179	1171	0.09
34	A"	1118	1110	0.07
35	A"	1022	1015	0.03
36	A"	994	987	76.67
37	A"	907	901	0.00
38	A"	860	854	3.90
39	A"	376	374	0.63
40	A"	299	297	0.17
41	A"	251	249	0.03
42	A"	208	207	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.270	1.310	0.000
H2	-1.277	1.961	0.887
H3	-1.277	1.961	-0.887
H4	-2.202	0.728	0.000
C5	1.254	1.200	0.000
H6	2.127	0.531	0.000
H7	1.320	1.845	-0.889
H8	1.320	1.845	0.889
C9	-0.047	0.402	0.000
C10	-0.047	-0.754	1.034
C11	-0.047	-0.754	-1.034
H12	0.762	-0.747	1.783
H13	0.762	-0.747	-1.783
H14	-1.015	-0.909	1.544
H15	-1.015	-0.909	-1.544
O16	0.179	-1.749	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.1007	1.1007	1.0993	2.5264	3.4845	2.7902	2.7902	1.5227	2.6118	2.6118	3.3962	3.3962	2.7152	2.7152	3.3844
H2	1.1007		1.7741	1.7789	2.7884	3.7972	3.1488	2.6000	2.1751	2.9843	3.5460	3.5062	4.3149	2.9565	3.7707	4.0833
H3	1.1007	1.7741		1.7789	2.7884	3.7972	2.6000	3.1488	2.1751	3.5460	2.9843	4.3149	3.5062	3.7707	2.9565	4.0833
H4	1.0993	1.7789	1.7789		3.4887	4.3334	3.8010	3.8010	2.1797	2.8121	2.8121	3.7600	3.7600	2.5441	2.5441	3.4357
C5	2.5264	2.7884	2.7884	3.4887		1.0993	1.1006	1.1006	1.5264	2.5649	2.5649	2.6850	2.6850	3.4614	3.4614	3.1387
H6	3.4845	3.7972	3.7972	4.3334	1.0993		1.7799	1.7799	2.1775	2.7283	2.7283	2.5831	2.5831	3.7851	3.7851	2.9984
H7	2.7902	3.1488	2.6000	3.8010	1.1006	1.7799		1.7781	2.1778	3.5102	2.9403	3.7640	2.7980	4.3542	3.6702	3.8744
H8	2.7902	2.6000	3.1488	3.8010	1.1006	1.7799	1.7781		2.1778	2.9403	3.5102	2.7980	3.7640	3.6702	4.3542	3.8744
C9	1.5227	2.1751	2.1751	2.1797	1.5264	2.1775	2.1778	2.1778		1.5507	1.5507	2.2697	2.2697	2.2449	2.2449	2.1628
C10	2.6118	2.9843	3.5460	2.8121	2.5649	2.7283	3.5102	2.9403	1.5507		2.0674	1.1023	2.9301	1.1050	2.7574	1.4526
C11	2.6118	3.5460	2.9843	2.8121	2.5649	2.7283	2.9403	3.5102	1.5507	2.0674		2.9301	1.1023	2.7574	1.1050	1.4526
H12	3.3962	3.5062	4.3149	3.7600	2.6850	2.5831	3.7640	2.7980	2.2697	1.1023	2.9301		3.5650	1.8002	3.7744	2.1263
H13	3.3962	4.3149	3.5062	3.7600	2.6850	2.5831	2.7980	3.7640	2.2697	2.9301	1.1023	3.5650		3.7744	1.8002	2.1263
H14	2.7152	2.9565	3.7707	2.5441	3.4614	3.7851	4.3542	3.6702	2.2449	1.1050	2.7574	1.8002	3.7744		3.0871	2.1243
H15	2.7152	3.7707	2.9565	2.5441	3.4614	3.7851	3.6702	4.3542	2.2449	2.7574	1.1050	3.7744	1.8002	3.0871		2.1243
O16	3.3844	4.0833	4.0833	3.4357	3.1387	2.9984	3.8744	3.8744	2.1628	1.4526	1.4526	2.1263	2.1263	2.1243	2.1243

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.903	C1	C9	C10	116.377
C1	C9	C11	116.377	H2	C1	H3	107.399
H2	C1	H4	107.923	H2	C1	C9	110.993
H3	C1	H4	107.923	H3	C1	C9	110.993
H4	C1	C9	111.442	C5	C9	C10	112.929
C5	C9	C11	112.929	H6	C5	H7	108.015
H6	C5	H8	108.015	H6	C5	C9	111.006
H7	C5	H8	107.762	H7	C5	C9	110.953
H8	C5	C9	110.953	C9	C10	H12	116.621
C9	C10	H14	114.370	C9	C10	O16	92.079
C9	C11	H13	116.621	C9	C11	H15	114.370
C9	C11	O16	92.079	C10	C9	C11	83.613
C10	O16	C11	90.737	H12	C10	H14	109.283
H12	C10	O16	111.933	H13	C11	H15	109.283
H13	C11	O16	111.933	H14	C10	O16	111.603
H15	C11	O16	111.603

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.294
2	H	0.089
3	H	0.089
4	H	0.091
5	C	-0.295
6	H	0.097
7	H	0.086
8	H	0.086
9	C	0.029
10	C	0.049
11	C	0.049
12	H	0.051
13	H	0.051
14	H	0.046
15	H	0.046
16	O	-0.271

	x	y	z	Total
	-0.307	1.811	0.000	1.837
CHELPG
AIM
ESP

	x	y	z
x	9.432	0.015	0.000
y	0.015	9.537	0.000
z	0.000	0.000	9.628

<r²>	159.828
(<r²>)^1/2	12.642

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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