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	hartrees
Energy at 0K	-271.737189
Energy at 298.15K	-271.748887
Nuclear repulsion energy	257.688461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	2986	28.09
2	A'	3101	2982	29.34
3	A'	3058	2940	65.81
4	A'	3029	2912	22.02
5	A'	3023	2907	26.79
6	A'	3007	2892	25.95
7	A'	1528	1469	2.25
8	A'	1500	1442	3.77
9	A'	1483	1426	3.62
10	A'	1416	1362	3.51
11	A'	1398	1344	10.29
12	A'	1374	1321	0.53
13	A'	1298	1248	0.99
14	A'	1270	1221	8.15
15	A'	1169	1124	1.17
16	A'	1033	993	7.08
17	A'	987	949	8.82
18	A'	960	923	3.98
19	A'	932	896	7.40
20	A'	846	814	10.61
21	A'	642	618	0.61
22	A'	400	384	0.04
23	A'	341	328	0.10
24	A'	90	87	5.28
25	A"	3095	2976	46.40
26	A"	3090	2971	5.77
27	A"	3057	2940	16.91
28	A"	2998	2883	121.30
29	A"	1509	1452	6.67
30	A"	1495	1437	4.91
31	A"	1480	1423	0.11
32	A"	1303	1253	0.73
33	A"	1222	1175	0.14
34	A"	1158	1114	0.09
35	A"	1055	1014	1.14
36	A"	1048	1008	81.64
37	A"	935	899	0.02
38	A"	886	852	3.18
39	A"	390	375	0.61
40	A"	307	296	0.22
41	A"	275	264	0.01
42	A"	225	216	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-1.088	1.458	0.000
H2	-1.011	2.100	0.881
H3	-1.011	2.100	-0.881
H4	-2.083	1.007	0.000
C5	1.389	1.022	0.000
H6	2.162	0.252	0.000
H7	1.537	1.649	-0.883
H8	1.537	1.649	0.883
C9	0.000	0.402	0.000
C10	-0.145	-0.741	1.026
C11	-0.145	-0.741	-1.026
H12	0.644	-0.831	1.779
H13	0.644	-0.831	-1.779
H14	-1.122	-0.782	1.521
H15	-1.122	-0.782	-1.521
O16	-0.030	-1.741	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0933	1.0933	1.0919	2.5152	3.4674	2.7765	2.7765	1.5163	2.6036	2.6036	3.3765	3.3765	2.7076	2.7076	3.3694
H2	1.0933		1.7625	1.7664	2.7748	3.7771	3.1319	2.5879	2.1640	2.9743	3.5303	3.4835	4.2900	2.9546	3.7537	4.0614
H3	1.0933	1.7625		1.7664	2.7748	3.7771	2.5879	3.1319	2.1640	3.5303	2.9743	4.2900	3.4835	3.7537	2.9546	4.0614
H4	1.0919	1.7664	1.7664		3.4718	4.3121	3.7811	3.7811	2.1691	2.8047	2.8047	3.7386	3.7386	2.5371	2.5371	3.4304
C5	2.5152	2.7748	2.7748	3.4718		1.0918	1.0930	1.0930	1.5209	2.5523	2.5523	2.6740	2.6740	3.4459	3.4459	3.1060
H6	3.4674	3.7771	3.7771	4.3121	1.0918		1.7675	1.7675	2.1676	2.7133	2.7133	2.5768	2.5768	3.7645	3.7645	2.9625
H7	2.7765	3.1319	2.5879	3.7811	1.0930	1.7675		1.7655	2.1673	3.4910	2.9265	3.7457	2.7839	4.3315	3.6595	3.8378
H8	2.7765	2.5879	3.1319	3.7811	1.0930	1.7675	1.7655		2.1673	2.9265	3.4910	2.7839	3.7457	3.6595	4.3315	3.8378
C9	1.5163	2.1640	2.1640	2.1691	1.5209	2.1676	2.1673	2.1673		1.5430	1.5430	2.2577	2.2577	2.2304	2.2304	2.1433
C10	2.6036	2.9743	3.5303	2.8047	2.5523	2.7133	3.4910	2.9265	1.5430		2.0517	1.0939	2.9146	1.0965	2.7281	1.4370
C11	2.6036	3.5303	2.9743	2.8047	2.5523	2.7133	2.9265	3.4910	1.5430	2.0517		2.9146	1.0939	2.7281	1.0965	1.4370
H12	3.3765	3.4835	4.2900	3.7386	2.6740	2.5768	3.7457	2.7839	2.2577	1.0939	2.9146		3.5570	1.7857	3.7426	2.1085
H13	3.3765	4.2900	3.4835	3.7386	2.6740	2.5768	2.7839	3.7457	2.2577	2.9146	1.0939	3.5570		3.7426	1.7857	2.1085
H14	2.7076	2.9546	3.7537	2.5371	3.4459	3.7645	4.3315	3.6595	2.2304	1.0965	2.7281	1.7857	3.7426		3.0414	2.1037
H15	2.7076	3.7537	2.9546	2.5371	3.4459	3.7645	3.6595	4.3315	2.2304	2.7281	1.0965	3.7426	1.7857	3.0414		2.1037
O16	3.3694	4.0614	4.0614	3.4304	3.1060	2.9625	3.8378	3.8378	2.1433	1.4370	1.4370	2.1085	2.1085	2.1037	2.1037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.821	C1	C9	C10	116.651
C1	C9	C11	116.651	H2	C1	H3	107.416
H2	C1	H4	107.866	H2	C1	C9	111.007
H3	C1	H4	107.866	H3	C1	C9	111.007
H4	C1	C9	111.504	C5	C9	C10	112.817
C5	C9	C11	112.817	H6	C5	H7	107.989
H6	C5	H8	107.989	H6	C5	C9	111.061
H7	C5	H8	107.732	H7	C5	C9	110.965
H8	C5	C9	110.965	C9	C10	H12	116.758
C9	C10	H14	114.286	C9	C10	O16	91.912
C9	C11	H13	116.758	C9	C11	H15	114.286
C9	C11	O16	91.912	C10	C9	C11	83.339
C10	O16	C11	91.109	H12	C10	H14	109.230
H12	C10	O16	112.132	H13	C11	H15	109.230
H13	C11	O16	112.132	H14	C10	O16	111.573
H15	C11	O16	111.573

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

using model chemistry: B3PW91/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	-0.287
2	H	0.090
3	H	0.090
4	H	0.093
5	C	-0.297
6	H	0.101
7	H	0.090
8	H	0.090
9	C	-0.013
10	C	0.066
11	C	0.066
12	H	0.056
13	H	0.056
14	H	0.053
15	H	0.053
16	O	-0.308

	x	y	z	Total
	-0.117	1.915	0.000	1.918
CHELPG
AIM
ESP

<r²>	157.932
(<r²>)^1/2	12.567

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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