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	hartrees
Energy at 0K	-270.089705
Energy at 298.15K	-270.101666
HF Energy	-270.089705
Nuclear repulsion energy	258.632246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	2918	104.15
2	A'	3219	2917	52.52
3	A'	3205	2905	42.48
4	A'	3176	2878	1.05
5	A'	3153	2858	31.91
6	A'	3148	2853	26.45
7	A'	1668	1512	2.29
8	A'	1621	1469	4.18
9	A'	1606	1456	3.00
10	A'	1549	1404	3.95
11	A'	1532	1389	5.86
12	A'	1523	1380	1.23
13	A'	1404	1272	0.98
14	A'	1374	1246	10.60
15	A'	1278	1158	2.43
16	A'	1119	1014	23.15
17	A'	1061	962	14.66
18	A'	1046	948	1.52
19	A'	996	903	0.43
20	A'	928	841	14.71
21	A'	683	619	0.30
22	A'	438	397	0.03
23	A'	366	332	0.04
24	A'	34	30	7.10
25	A"	3210	2909	88.98
26	A"	3207	2907	0.00
27	A"	3200	2900	0.00
28	A"	3163	2867	154.01
29	A"	1647	1493	2.27
30	A"	1622	1470	7.50
31	A"	1604	1454	0.00
32	A"	1440	1305	0.12
33	A"	1331	1206	0.10
34	A"	1266	1148	0.00
35	A"	1158	1050	113.57
36	A"	1153	1045	0.00
37	A"	1014	919	0.00
38	A"	954	865	1.61
39	A"	420	381	1.16
40	A"	339	307	0.00
41	A"	281	255	0.20
42	A"	239	217	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.264	1.288	0.000
H2	-1.278	1.929	0.875
H3	-1.278	1.929	-0.875
H4	-2.177	0.706	0.000
C5	1.254	1.207	0.000
H6	2.125	0.563	0.000
H7	1.311	1.844	-0.876
H8	1.311	1.844	0.876
C9	-0.034	0.394	0.000
C10	-0.034	-0.752	1.025
C11	-0.034	-0.752	-1.025
H12	0.786	-0.778	1.731
H13	0.786	-0.778	-1.731
H14	-0.968	-0.898	1.553
H15	-0.968	-0.898	-1.553
O16	0.127	-1.722	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0846	1.0846	1.0830	2.5196	3.4656	2.7759	2.7759	1.5207	2.5936	2.5936	3.3863	3.3863	2.6979	2.6979	3.3165
H2	1.0846		1.7497	1.7519	2.7752	3.7703	3.1268	2.5907	2.1611	2.9597	3.5139	3.5103	4.2873	2.9240	3.7395	4.0094
H3	1.0846	1.7497		1.7519	2.7752	3.7703	2.5907	3.1268	2.1611	3.5139	2.9597	4.2873	3.5103	3.7395	2.9240	4.0094
H4	1.0830	1.7519	1.7519		3.4678	4.3043	3.7720	3.7720	2.1660	2.7876	2.7876	3.7386	3.7386	2.5390	2.5390	3.3478
C5	2.5196	2.7752	2.7752	3.4678		1.0831	1.0845	1.0845	1.5228	2.5587	2.5587	2.6752	2.6752	3.4323	3.4323	3.1385
H6	3.4656	3.7703	3.7703	4.3043	1.0831		1.7526	1.7526	2.1650	2.7272	2.7272	2.5667	2.5667	3.7563	3.7563	3.0348
H7	2.7759	3.1268	2.5907	3.7720	1.0845	1.7526		1.7518	2.1624	3.4871	2.9272	3.7347	2.8074	4.3139	3.6290	3.8582
H8	2.7759	2.5907	3.1268	3.7720	1.0845	1.7526	1.7518		2.1624	2.9272	3.4871	2.8074	3.7347	3.6290	4.3139	3.8582
C9	1.5207	2.1611	2.1611	2.1660	1.5228	2.1650	2.1624	2.1624		1.5379	1.5379	2.2457	2.2457	2.2259	2.2259	2.1229
C10	2.5936	2.9597	3.5139	2.7876	2.5587	2.7272	3.4871	2.9272	1.5379		2.0504	1.0819	2.8758	1.0828	2.7460	1.4208
C11	2.5936	3.5139	2.9597	2.7876	2.5587	2.7272	2.9272	3.4871	1.5379	2.0504		2.8758	1.0819	2.7460	1.0828	1.4208
H12	3.3863	3.5103	4.2873	3.7386	2.6752	2.5667	3.7347	2.8074	2.2457	1.0819	2.8758		3.4627	1.7666	3.7250	2.0791
H13	3.3863	4.2873	3.5103	3.7386	2.6752	2.5667	2.8074	3.7347	2.2457	2.8758	1.0819	3.4627		3.7250	1.7666	2.0791
H14	2.6979	2.9240	3.7395	2.5390	3.4323	3.7563	4.3139	3.6290	2.2259	1.0828	2.7460	1.7666	3.7250		3.1057	2.0714
H15	2.6979	3.7395	2.9240	2.5390	3.4323	3.7563	3.6290	4.3139	2.2259	2.7460	1.0828	3.7250	1.7666	3.1057		2.0714
O16	3.3165	4.0094	4.0094	3.3478	3.1385	3.0348	3.8582	3.8582	2.1229	1.4208	1.4208	2.0791	2.0791	2.0714	2.0714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.756	C1	C9	C10	115.983
C1	C9	C11	115.983	H2	C1	H3	107.528
H2	C1	H4	107.846	H2	C1	C9	110.986
H3	C1	H4	107.846	H3	C1	C9	110.986
H4	C1	C9	111.479	C5	C9	C10	113.435
C5	C9	C11	113.435	H6	C5	H7	107.910
H6	C5	H8	107.910	H6	C5	C9	111.243
H7	C5	H8	107.733	H7	C5	C9	110.947
H8	C5	C9	110.947	C9	C10	H12	116.939
C9	C10	H14	115.181	C9	C10	O16	91.610
C9	C11	H13	116.939	C9	C11	H15	115.181
C9	C11	O16	91.610	C10	C9	C11	83.616
C10	O16	C11	92.366	H12	C10	H14	109.389
H12	C10	O16	111.634	H13	C11	H15	109.389
H13	C11	O16	111.634	H14	C10	O16	110.930
H15	C11	O16	110.930

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

using model chemistry: HF/Def2TZVPP

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	-0.236
2	H	0.061
3	H	0.061
4	H	0.067
5	C	-0.236
6	H	0.067
7	H	0.061
8	H	0.061
9	C	0.173
10	C	0.134
11	C	0.134
12	H	0.022
13	H	0.022
14	H	0.022
15	H	0.022
16	O	-0.437

<r²>	157.751
(<r²>)^1/2	12.560

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

using model chemistry: HF/Def2TZVPP

States and conformations

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