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	hartrees
Energy at 0K	-271.673908
Energy at 298.15K	-271.685529
Nuclear repulsion energy	256.645779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3008	32.29
2	A'	3116	3006	28.57
3	A'	3074	2966	72.18
4	A'	3033	2926	24.04
5	A'	3027	2920	26.32
6	A'	3020	2913	14.79
7	A'	1516	1462	2.30
8	A'	1481	1428	3.81
9	A'	1464	1412	3.06
10	A'	1401	1351	3.86
11	A'	1386	1337	10.44
12	A'	1368	1320	0.85
13	A'	1295	1249	0.61
14	A'	1261	1216	7.24
15	A'	1152	1111	0.84
16	A'	1026	990	6.80
17	A'	980	945	12.62
18	A'	953	919	3.41
19	A'	934	901	4.86
20	A'	848	818	11.39
21	A'	644	621	0.69
22	A'	411	396	0.01
23	A'	343	331	0.11
24	A'	70	68	5.75
25	A"	3108	2998	54.64
26	A"	3103	2994	0.02
27	A"	3074	2965	8.57
28	A"	3012	2905	136.48
29	A"	1496	1443	2.93
30	A"	1478	1425	8.80
31	A"	1458	1407	0.00
32	A"	1292	1246	0.28
33	A"	1212	1169	0.19
34	A"	1147	1106	0.07
35	A"	1046	1009	1.76
36	A"	1044	1007	79.33
37	A"	927	894	0.02
38	A"	888	857	3.48
39	A"	388	374	0.73
40	A"	312	301	0.14
41	A"	257	248	0.07
42	A"	210	202	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.267	1.299	0.000
H2	-1.277	1.949	0.887
H3	-1.277	1.949	-0.887
H4	-2.195	0.711	0.000
C5	1.253	1.207	0.000
H6	2.132	0.548	0.000
H7	1.313	1.853	-0.889
H8	1.313	1.853	0.889
C9	-0.039	0.400	0.000
C10	-0.039	-0.753	1.032
C11	-0.039	-0.753	-1.032
H12	0.784	-0.761	1.763
H13	0.784	-0.761	-1.763
H14	-0.997	-0.899	1.559
H15	-0.997	-0.899	-1.559
O16	0.151	-1.744	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.1001	1.1001	1.0987	2.5216	3.4809	2.7838	2.7838	1.5211	2.6038	2.6038	3.3992	3.3992	2.7086	2.7086	3.3566
H2	1.1001		1.7748	1.7782	2.7824	3.7916	3.1420	2.5918	2.1723	2.9753	3.5377	3.5155	4.3145	2.9399	3.7654	4.0576
H3	1.1001	1.7748		1.7782	2.7824	3.7916	2.5918	3.1420	2.1723	3.5377	2.9753	4.3145	3.5155	3.7654	2.9399	4.0576
H4	1.0987	1.7782	1.7782		3.4837	4.3303	3.7943	3.7943	2.1779	2.8024	2.8024	3.7614	3.7614	2.5418	2.5418	3.3952
C5	2.5216	2.7824	2.7824	3.4837		1.0987	1.1001	1.1001	1.5239	2.5646	2.5646	2.6832	2.6832	3.4543	3.4543	3.1506
H6	3.4809	3.7916	3.7916	4.3303	1.0987		1.7788	1.7788	2.1767	2.7338	2.7338	2.5763	2.5763	3.7838	3.7838	3.0302
H7	2.7838	3.1420	2.5918	3.7943	1.1001	1.7788		1.7775	2.1743	3.5080	2.9389	3.7603	2.8060	4.3475	3.6548	3.8831
H8	2.7838	2.5918	3.1420	3.7943	1.1001	1.7788	1.7775		2.1743	2.9389	3.5080	2.8060	3.7603	3.6548	4.3475	3.8831
C9	1.5211	2.1723	2.1723	2.1779	1.5239	2.1767	2.1743	2.1743		1.5473	1.5473	2.2656	2.2656	2.2444	2.2444	2.1526
C10	2.6038	2.9753	3.5377	2.8024	2.5646	2.7338	3.5080	2.9389	1.5473		2.0640	1.1010	2.9134	1.1028	2.7665	1.4435
C11	2.6038	3.5377	2.9753	2.8024	2.5646	2.7338	2.9389	3.5080	1.5473	2.0640		2.9134	1.1010	2.7665	1.1028	1.4435
H12	3.3992	3.5155	4.3145	3.7614	2.6832	2.5763	3.7603	2.8060	2.2656	1.1010	2.9134		3.5252	1.7978	3.7718	2.1155
H13	3.3992	4.3145	3.5155	3.7614	2.6832	2.5763	2.8060	3.7603	2.2656	2.9134	1.1010	3.5252		3.7718	1.7978	2.1155
H14	2.7086	2.9399	3.7654	2.5418	3.4543	3.7838	4.3475	3.6548	2.2444	1.1028	2.7665	1.7978	3.7718		3.1189	2.1121
H15	2.7086	3.7654	2.9399	2.5418	3.4543	3.7838	3.6548	4.3475	2.2444	2.7665	1.1028	3.7718	1.7978	3.1189		2.1121
O16	3.3566	4.0576	4.0576	3.3952	3.1506	3.0302	3.8831	3.8831	2.1526	1.4435	1.4435	2.1155	2.1155	2.1121	2.1121

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.816	C1	C9	C10	116.111
C1	C9	C11	116.111	H2	C1	H3	107.534
H2	C1	H4	107.936	H2	C1	C9	110.914
H3	C1	H4	107.936	H3	C1	C9	110.914
H4	C1	C9	111.449	C5	C9	C10	113.243
C5	C9	C11	113.243	H6	C5	H7	107.994
H6	C5	H8	107.994	H6	C5	C9	111.159
H7	C5	H8	107.779	H7	C5	C9	110.889
H8	C5	C9	110.889	C9	C10	H12	116.615
C9	C10	H14	114.717	C9	C10	O16	91.999
C9	C11	H13	116.615	C9	C11	H15	114.717
C9	C11	O16	91.999	C10	C9	C11	83.664
C10	O16	C11	91.272	H12	C10	H14	109.330
H12	C10	O16	111.779	H13	C11	H15	109.330
H13	C11	O16	111.779	H14	C10	O16	111.391
H15	C11	O16	111.391

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

using model chemistry: B3PW91/aug-cc-pVDZ

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	0.580
2	H	-0.074
3	H	-0.074
4	H	-0.207
5	C	0.651
6	H	-0.168
7	H	-0.099
8	H	-0.099
9	C	-0.792
10	C	1.254
11	C	1.254
12	H	-0.352
13	H	-0.352
14	H	-0.410
15	H	-0.410
16	O	-0.702

	x	y	z	Total
	-0.300	2.008	0.000	2.030
CHELPG
AIM
ESP

	x	y	z
x	9.500	-0.015	0.000
y	-0.015	9.797	0.000
z	0.000	0.000	9.683

<r²>	159.183
(<r²>)^1/2	12.617

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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