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	hartrees
Energy at 0K	-268.260691
Energy at 298.15K	-268.271864
Nuclear repulsion energy	252.907715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3513	3102	0.89
2	A'	3511	3100	0.49
3	A'	3401	3003	14.18
4	A'	3335	2944	1.46
5	A'	3334	2944	1.72
6	A'	3292	2907	0.00
7	A'	1684	1487	2.74
8	A'	1676	1480	1.62
9	A'	1675	1479	0.18
10	A'	1575	1390	0.11
11	A'	1563	1381	2.05
12	A'	1498	1323	1.84
13	A'	1414	1248	4.96
14	A'	1371	1211	7.71
15	A'	1168	1031	1.90
16	A'	1106	977	2.08
17	A'	1048	925	2.16
18	A'	1046	923	1.07
19	A'	995	878	0.00
20	A'	919	811	0.16
21	A'	672	593	0.07
22	A'	402	355	0.16
23	A'	340	300	0.22
24	A'	46	41	3.38
25	A"	3506	3096	1.16
26	A"	3505	3095	0.00
27	A"	3398	3001	0.00
28	A"	3284	2900	17.78
29	A"	1684	1487	6.87
30	A"	1673	1477	0.00
31	A"	1653	1459	1.26
32	A"	1387	1225	6.55
33	A"	1332	1176	0.67
34	A"	1192	1053	0.00
35	A"	1178	1041	21.28
36	A"	1130	998	0.00
37	A"	991	875	5.47
38	A"	988	872	0.00
39	A"	395	349	0.01
40	A"	314	277	0.00
41	A"	224	198	0.00
42	A"	199	176	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.276	1.272	0.000
H2	-1.301	1.915	0.890
H3	-1.301	1.915	-0.890
H4	-2.175	0.642	0.000
C5	1.276	1.273	0.000
H6	2.175	0.643	0.000
H7	1.301	1.916	-0.890
H8	1.301	1.916	0.890
C9	0.000	0.402	0.000
C10	0.000	-0.753	1.056
C11	0.000	-0.753	-1.056
H12	0.902	-0.802	1.701
H13	0.902	-0.802	-1.701
H14	-0.901	-0.801	1.702
H15	-0.901	-0.801	-1.702
O16	-0.001	-1.799	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0985	1.0985	1.0977	2.5524	3.5084	2.8016	2.8016	1.5446	2.6162	2.6162	3.4551	3.4551	2.7085	2.7085	3.3262
H2	1.0985		1.7806	1.7824	2.8017	3.8077	3.1533	2.6024	2.1853	2.9732	3.5496	3.5906	4.3532	2.8632	3.7760	4.0355
H3	1.0985	1.7806		1.7824	2.8017	3.8077	2.6024	3.1533	2.1853	3.5496	2.9732	4.3532	3.5906	3.7760	2.8632	4.0355
H4	1.0977	1.7824	1.7824		3.5084	4.3504	3.8077	3.8077	2.1884	2.7914	2.7914	3.8006	3.8006	2.5696	2.5696	3.2697
C5	2.5524	2.8017	2.8017	3.5084		1.0978	1.0985	1.0985	1.5446	2.6163	2.6163	2.7086	2.7086	3.4549	3.4549	3.3269
H6	3.5084	3.8077	3.8077	4.3504	1.0978		1.7824	1.7824	2.1884	2.7917	2.7917	2.5695	2.5695	3.8005	3.8005	3.2710
H7	2.8016	3.1533	2.6024	3.8077	1.0985	1.7824		1.7806	2.1853	3.5497	2.9733	3.7761	2.8637	4.3530	3.5901	4.0361
H8	2.8016	2.6024	3.1533	3.8077	1.0985	1.7824	1.7806		2.1853	2.9733	3.5497	2.8637	3.7761	3.5901	4.3530	4.0361
C9	1.5446	2.1853	2.1853	2.1884	1.5446	2.1884	2.1853	2.1853		1.5649	1.5649	2.2707	2.2707	2.2707	2.2707	2.2019
C10	2.6162	2.9732	3.5496	2.7914	2.6163	2.7917	3.5497	2.9733	1.5649		2.1115	1.1098	2.9009	1.1098	2.9014	1.4867
C11	2.6162	3.5496	2.9732	2.7914	2.6163	2.7917	2.9733	3.5497	1.5649	2.1115		2.9009	1.1098	2.9014	1.1098	1.4867
H12	3.4551	3.5906	4.3532	3.8006	2.7086	2.5695	3.7761	2.8637	2.2707	1.1098	2.9009		3.4021	1.8026	3.8508	2.1687
H13	3.4551	4.3532	3.5906	3.8006	2.7086	2.5695	2.8637	3.7761	2.2707	2.9009	1.1098	3.4021		3.8508	1.8026	2.1687
H14	2.7085	2.8632	3.7760	2.5696	3.4549	3.8005	4.3530	3.5901	2.2707	1.1098	2.9014	1.8026	3.8508		3.4034	2.1687
H15	2.7085	3.7760	2.8632	2.5696	3.4549	3.8005	3.5901	4.3530	2.2707	2.9014	1.1098	3.8508	1.8026	3.4034		2.1687
O16	3.3262	4.0355	4.0355	3.2697	3.3269	3.2710	4.0361	4.0361	2.2019	1.4867	1.4867	2.1687	2.1687	2.1687	2.1687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.426	C1	C9	C10	114.565
C1	C9	C11	114.565	H2	C1	H3	108.281
H2	C1	H4	108.499	H2	C1	C9	110.399
H3	C1	H4	108.499	H3	C1	C9	110.399
H4	C1	C9	110.691	C5	C9	C10	114.576
C5	C9	C11	114.576	H6	C5	H7	108.500
H6	C5	H8	108.500	H6	C5	C9	110.693
H7	C5	H8	108.281	H7	C5	C9	110.398
H8	C5	C9	110.398	C9	C10	H12	115.141
C9	C10	H14	115.145	C9	C10	O16	92.329
C9	C11	H13	115.141	C9	C11	H15	115.145
C9	C11	O16	92.329	C10	C9	C11	84.855
C10	O16	C11	90.487	H12	C10	H14	108.614
H12	C10	O16	112.473	H13	C11	H15	108.614
H13	C11	O16	112.473	H14	C10	O16	112.474
H15	C11	O16	112.474

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

using model chemistry: B1B95/STO-3G

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	-0.229
2	H	0.078
3	H	0.078
4	H	0.079
5	C	-0.229
6	H	0.079
7	H	0.078
8	H	0.078
9	C	0.018
10	C	-0.062
11	C	-0.062
12	H	0.072
13	H	0.072
14	H	0.072
15	H	0.072
16	O	-0.197

	x	y	z	Total
	0.001	1.635	0.000	1.635
CHELPG
AIM
ESP

<r²>	160.854
(<r²>)^1/2	12.683

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

using model chemistry: B1B95/STO-3G

States and conformations

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