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	hartrees
Energy at 0K	-270.158658
Energy at 298.15K	-270.170287
Nuclear repulsion energy	254.414149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3000	34.62
2	A'	3124	2997	51.41
3	A'	3117	2990	20.33
4	A'	3058	2934	15.88
5	A'	3045	2921	26.03
6	A'	3042	2918	16.06
7	A'	1578	1514	1.40
8	A'	1559	1496	6.15
9	A'	1544	1481	5.32
10	A'	1460	1401	5.33
11	A'	1441	1383	19.27
12	A'	1358	1303	5.98
13	A'	1313	1260	1.48
14	A'	1280	1228	4.94
15	A'	1116	1070	0.05
16	A'	1023	982	1.53
17	A'	1003	962	1.45
18	A'	967	928	0.43
19	A'	913	876	4.31
20	A'	822	788	11.88
21	A'	628	603	0.62
22	A'	397	381	0.13
23	A'	340	326	0.35
24	A'	67	64	6.56
25	A"	3119	2992	35.18
26	A"	3115	2989	5.94
27	A"	3110	2984	6.73
28	A"	3046	2922	84.78
29	A"	1569	1505	13.67
30	A"	1546	1483	1.08
31	A"	1544	1481	0.02
32	A"	1285	1233	9.89
33	A"	1245	1195	2.40
34	A"	1126	1080	0.02
35	A"	1082	1038	0.09
36	A"	971	931	46.58
37	A"	961	922	3.18
38	A"	885	849	8.31
39	A"	390	374	0.21
40	A"	318	305	0.30
41	A"	285	273	0.00
42	A"	234	225	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.060	1.503	0.000
H2	-0.953	2.139	0.888
H3	-0.953	2.139	-0.888
H4	-2.069	1.074	0.000
C5	1.421	0.972	0.000
H6	2.154	0.156	0.000
H7	1.588	1.593	-0.890
H8	1.588	1.593	0.890
C9	0.000	0.407	0.000
C10	-0.172	-0.724	1.060
C11	-0.172	-0.724	-1.060
H12	0.618	-0.802	1.813
H13	0.618	-0.802	-1.813
H14	-1.162	-0.734	1.529
H15	-1.162	-0.734	-1.529
O16	-0.047	-1.778	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0980	1.0980	1.0966	2.5370	3.4842	2.7950	2.7950	1.5246	2.6209	2.6209	3.3781	3.3781	2.7113	2.7113	3.4338
H2	1.0980		1.7765	1.7801	2.7911	3.7917	3.1495	2.5998	2.1680	2.9730	3.5501	3.4602	4.2913	2.9511	3.7607	4.1181
H3	1.0980	1.7765		1.7801	2.7911	3.7917	2.5998	3.1495	2.1680	3.5501	2.9730	4.2913	3.4602	3.7607	2.9511	4.1181
H4	1.0966	1.7801	1.7801		3.4917	4.3212	3.7996	3.7996	2.1739	2.8203	2.8203	3.7447	3.7447	2.5353	2.5353	3.4962
C5	2.5370	2.7911	2.7911	3.4917		1.0968	1.0976	1.0976	1.5297	2.5567	2.5567	2.6609	2.6609	3.4532	3.4532	3.1178
H6	3.4842	3.7917	3.7917	4.3212	1.0968		1.7824	1.7824	2.1682	2.7024	2.7024	2.5620	2.5620	3.7585	3.7585	2.9296
H7	2.7950	3.1495	2.5998	3.7996	1.0976	1.7824		1.7791	2.1731	3.5022	2.9147	3.7393	2.7442	4.3397	3.6594	3.8513
H8	2.7950	2.5998	3.1495	3.7996	1.0976	1.7824	1.7791		2.1731	2.9147	3.5022	2.7442	3.7393	3.6594	4.3397	3.8513
C9	1.5246	2.1680	2.1680	2.1739	1.5297	2.1682	2.1731	2.1731		1.5588	1.5588	2.2647	2.2647	2.2339	2.2339	2.1854
C10	2.6209	2.9730	3.5501	2.8203	2.5567	2.7024	3.5022	2.9147	1.5588		2.1190	1.0941	2.9802	1.0966	2.7720	1.5000
C11	2.6209	3.5501	2.9730	2.8203	2.5567	2.7024	2.9147	3.5022	1.5588	2.1190		2.9802	1.0941	2.7720	1.0966	1.5000
H12	3.3781	3.4602	4.2913	3.7447	2.6609	2.5620	3.7393	2.7442	2.2647	1.0941	2.9802		3.6264	1.8039	3.7876	2.1640
H13	3.3781	4.2913	3.4602	3.7447	2.6609	2.5620	2.7442	3.7393	2.2647	2.9802	1.0941	3.6264		3.7876	1.8039	2.1640
H14	2.7113	2.9511	3.7607	2.5353	3.4532	3.7585	4.3397	3.6594	2.2339	1.0966	2.7720	1.8039	3.7876		3.0587	2.1621
H15	2.7113	3.7607	2.9511	2.5353	3.4532	3.7585	3.6594	4.3397	2.2339	2.7720	1.0966	3.7876	1.8039	3.0587		2.1621
O16	3.4338	4.1181	4.1181	3.4962	3.1178	2.9296	3.8513	3.8513	2.1854	1.5000	1.5000	2.1640	2.1640	2.1621	2.1621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	112.329	C1	C9	C10	116.415
C1	C9	C11	116.415	H2	C1	H3	107.995
H2	C1	H4	108.414	H2	C1	C9	110.459
H3	C1	H4	108.414	H3	C1	C9	110.459
H4	C1	C9	111.008	C5	C9	C10	111.744
C5	C9	C11	111.744	H6	C5	H7	108.629
H6	C5	H8	108.629	H6	C5	C9	110.188
H7	C5	H8	108.275	H7	C5	C9	110.529
H8	C5	C9	110.529	C9	C10	H12	116.125
C9	C10	H14	113.399	C9	C10	O16	91.176
C9	C11	H13	116.125	C9	C11	H15	113.399
C9	C11	O16	91.176	C10	C9	C11	85.637
C10	O16	C11	89.879	H12	C10	H14	110.856
H12	C10	O16	112.124	H13	C11	H15	110.856
H13	C11	O16	112.124	H14	C10	O16	111.811
H15	C11	O16	111.811

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

using model chemistry: B3PW91/3-21G*

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	-0.596
2	H	0.213
3	H	0.213
4	H	0.212
5	C	-0.576
6	H	0.222
7	H	0.210
8	H	0.210
9	C	-0.264
10	C	-0.105
11	C	-0.105
12	H	0.211
13	H	0.211
14	H	0.206
15	H	0.206
16	O	-0.468

	x	y	z	Total
	-0.093	2.350	0.000	2.352
CHELPG
AIM
ESP

<r²>	160.189
(<r²>)^1/2	12.657

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

using model chemistry: B3PW91/3-21G*

States and conformations

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