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	hartrees
Energy at 0K	-271.413130
Energy at 298.15K	-271.424837
HF Energy	-271.139036
Nuclear repulsion energy	256.852228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	2991	29.36
2	A'	3148	2988	32.06
3	A'	3112	2954	72.79
4	A'	3073	2917	19.71
5	A'	3067	2911	23.44
6	A'	3056	2901	28.75
7	A'	1585	1505	1.16
8	A'	1553	1474	3.78
9	A'	1538	1460	3.23
10	A'	1467	1392	2.32
11	A'	1449	1376	6.29
12	A'	1412	1340	0.44
13	A'	1328	1260	0.46
14	A'	1297	1232	9.88
15	A'	1184	1123	1.02
16	A'	1041	988	2.94
17	A'	1003	952	4.32
18	A'	979	929	5.10
19	A'	945	897	11.42
20	A'	850	807	10.68
21	A'	646	614	0.65
22	A'	411	390	0.12
23	A'	345	327	0.11
24	A'	90	86	5.67
25	A"	3143	2984	53.43
26	A"	3138	2979	0.49
27	A"	3110	2952	16.26
28	A"	3047	2892	105.95
29	A"	1565	1486	9.13
30	A"	1550	1471	1.53
31	A"	1536	1458	0.10
32	A"	1329	1261	2.97
33	A"	1256	1192	0.06
34	A"	1174	1114	0.15
35	A"	1086	1031	0.03
36	A"	1042	989	79.97
37	A"	964	915	0.13
38	A"	903	857	3.20
39	A"	392	372	0.74
40	A"	313	297	0.28
41	A"	276	262	0.03
42	A"	224	213	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.265	1.294	0.000
H2	-1.279	1.940	0.885
H3	-1.279	1.940	-0.885
H4	-2.185	0.701	0.000
C5	1.256	1.221	0.000
H6	2.136	0.570	0.000
H7	1.309	1.863	-0.886
H8	1.309	1.863	0.886
C9	-0.031	0.400	0.000
C10	-0.031	-0.758	1.032
C11	-0.031	-0.758	-1.032
H12	0.805	-0.769	1.742
H13	0.805	-0.769	-1.742
H14	-0.970	-0.872	1.589
H15	-0.970	-0.872	-1.589
O16	0.115	-1.750	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0953	1.0953	1.0943	2.5227	3.4775	2.7811	2.7811	1.5242	2.6075	2.6075	3.4026	3.4026	2.7029	2.7029	3.3424
H2	1.0953		1.7690	1.7715	2.7801	3.7846	3.1365	2.5893	2.1707	2.9763	3.5367	3.5239	4.3106	2.9155	3.7581	4.0425
H3	1.0953	1.7690		1.7715	2.7801	3.7846	2.5893	3.1365	2.1707	3.5367	2.9763	4.3106	3.5239	3.7581	2.9155	4.0425
H4	1.0943	1.7715	1.7715		3.4802	4.3225	3.7870	3.7870	2.1749	2.7984	2.7984	3.7594	3.7594	2.5445	2.5445	3.3607
C5	2.5227	2.7801	2.7801	3.4802		1.0944	1.0952	1.0952	1.5263	2.5760	2.5760	2.6827	2.6827	3.4444	3.4444	3.1823
H6	3.4775	3.7846	3.7846	4.3225	1.0944		1.7724	1.7724	2.1731	2.7423	2.7423	2.5683	2.5683	3.7751	3.7751	3.0761
H7	2.7811	3.1365	2.5893	3.7870	1.0952	1.7724		1.7712	2.1722	3.5128	2.9471	3.7530	2.8133	4.3360	3.6292	3.9067
H8	2.7811	2.5893	3.1365	3.7870	1.0952	1.7724	1.7712		2.1722	2.9471	3.5128	2.8133	3.7530	3.6292	4.3360	3.9067
C9	1.5242	2.1707	2.1707	2.1749	1.5263	2.1731	2.1722	2.1722		1.5510	1.5510	2.2583	2.2583	2.2423	2.2423	2.1551
C10	2.6075	2.9763	3.5367	2.7984	2.5760	2.7423	3.5128	2.9471	1.5510		2.0632	1.0971	2.8968	1.0985	2.7865	1.4386
C11	2.6075	3.5367	2.9763	2.7984	2.5760	2.7423	2.9471	3.5128	1.5510	2.0632		2.8968	1.0971	2.7865	1.0985	1.4386
H12	3.4026	3.5239	4.3106	3.7594	2.6827	2.5683	3.7530	2.8133	2.2583	1.0971	2.8968		3.4839	1.7849	3.7762	2.1149
H13	3.4026	4.3106	3.5239	3.7594	2.6827	2.5683	2.8133	3.7530	2.2583	2.8968	1.0971	3.4839		3.7762	1.7849	2.1149
H14	2.7029	2.9155	3.7581	2.5445	3.4444	3.7751	4.3360	3.6292	2.2423	1.0985	2.7865	1.7849	3.7762		3.1787	2.1153
H15	2.7029	3.7581	2.9155	2.5445	3.4444	3.7751	3.6292	4.3360	2.2423	2.7865	1.0985	3.7762	1.7849	3.1787		2.1153
O16	3.3424	4.0425	4.0425	3.3607	3.1823	3.0761	3.9067	3.9067	2.1551	1.4386	1.4386	2.1149	2.1149	2.1153	2.1153

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.580	C1	C9	C10	115.965
C1	C9	C11	115.965	H2	C1	H3	107.718
H2	C1	H4	108.006	H2	C1	C9	110.859
H3	C1	H4	108.006	H3	C1	C9	110.859
H4	C1	C9	111.253	C5	C9	C10	113.672
C5	C9	C11	113.672	H6	C5	H7	108.084
H6	C5	H8	108.084	H6	C5	C9	110.961
H7	C5	H8	107.915	H7	C5	C9	110.838
H8	C5	C9	110.838	C9	C10	H12	115.984
C9	C10	H14	114.547	C9	C10	O16	92.175
C9	C11	H13	115.984	C9	C11	H15	114.547
C9	C11	O16	92.175	C10	C9	C11	83.383
C10	O16	C11	91.630	H12	C10	H14	108.776
H12	C10	O16	112.338	H13	C11	H15	108.776
H13	C11	O16	112.338	H14	C10	O16	112.280
H15	C11	O16	112.280

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

using model chemistry: B2PLYP/6-31G*

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	-0.473
2	H	0.155
3	H	0.155
4	H	0.155
5	C	-0.471
6	H	0.166
7	H	0.152
8	H	0.152
9	C	-0.014
10	C	0.006
11	C	0.006
12	H	0.147
13	H	0.147
14	H	0.140
15	H	0.140
16	O	-0.564

	x	y	z
x	7.770	0.030	0.000
y	0.030	7.711	0.000
z	0.000	0.000	8.159

<r²>	158.734
(<r²>)^1/2	12.599

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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