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	hartrees
Energy at 0K	-271.669159
Energy at 298.15K	-271.680784
Nuclear repulsion energy	258.198781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	2995	35.62
2	A'	3118	2993	25.52
3	A'	3073	2951	75.18
4	A'	3039	2918	24.28
5	A'	3034	2913	24.70
6	A'	3019	2898	31.93
7	A'	1532	1470	1.61
8	A'	1500	1440	5.06
9	A'	1483	1424	3.60
10	A'	1413	1356	3.77
11	A'	1398	1342	10.70
12	A'	1385	1330	2.31
13	A'	1303	1251	0.38
14	A'	1274	1223	8.53
15	A'	1172	1126	1.58
16	A'	1037	996	10.11
17	A'	992	952	7.78
18	A'	954	916	4.88
19	A'	942	904	7.45
20	A'	852	818	8.58
21	A'	644	618	0.81
22	A'	398	382	0.13
23	A'	328	315	0.07
24	A'	73	70	5.43
25	A"	3111	2987	58.12
26	A"	3107	2983	0.27
27	A"	3072	2949	17.36
28	A"	3008	2888	121.05
29	A"	1511	1451	4.64
30	A"	1496	1436	7.43
31	A"	1479	1420	0.12
32	A"	1309	1257	1.73
33	A"	1224	1175	0.04
34	A"	1160	1114	0.14
35	A"	1062	1020	81.18
36	A"	1053	1011	0.35
37	A"	938	900	0.03
38	A"	892	856	3.62
39	A"	381	366	0.78
40	A"	308	296	0.26
41	A"	272	261	0.01
42	A"	215	206	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.263	1.315	0.000
H2	-1.264	1.961	0.881
H3	-1.264	1.961	-0.881
H4	-2.194	0.744	0.000
C5	1.251	1.173	0.000
H6	2.102	0.489	0.000
H7	1.328	1.812	-0.884
H8	1.328	1.812	0.884
C9	-0.056	0.400	0.000
C10	-0.056	-0.751	1.022
C11	-0.056	-0.751	-1.022
H12	0.731	-0.733	1.781
H13	0.731	-0.733	-1.781
H14	-1.026	-0.922	1.505
H15	-1.026	-0.922	-1.505
O16	0.204	-1.723	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0930	1.0930	1.0917	2.5179	3.4647	2.7825	2.7825	1.5143	2.6018	2.6018	3.3676	3.3676	2.7066	2.7066	3.3731
H2	1.0930		1.7628	1.7672	2.7787	3.7777	3.1394	2.5962	2.1615	2.9723	3.5268	3.4706	4.2809	2.9595	3.7504	4.0621
H3	1.0930	1.7628		1.7672	2.7787	3.7777	2.5962	3.1394	2.1615	3.5268	2.9723	4.2809	3.4706	3.7504	2.9595	4.0621
H4	1.0917	1.7672	1.7672		3.4713	4.3031	3.7848	3.7848	2.1650	2.8017	2.8017	3.7291	3.7291	2.5311	2.5311	3.4401
C5	2.5179	2.7787	2.7787	3.4713		1.0919	1.0929	1.0929	1.5188	2.5411	2.5411	2.6605	2.6605	3.4408	3.4408	3.0792
H6	3.4647	3.7777	3.7777	4.3031	1.0919		1.7689	1.7689	2.1599	2.6908	2.6908	2.5587	2.5587	3.7467	3.7467	2.9140
H7	2.7825	3.1394	2.5962	3.7848	1.0929	1.7689		1.7675	2.1658	3.4810	2.9162	3.7330	2.7637	4.3268	3.6606	3.8124
H8	2.7825	2.5962	3.1394	3.7848	1.0929	1.7689	1.7675		2.1658	2.9162	3.4810	2.7637	3.7330	3.6606	4.3268	3.8124
C9	1.5143	2.1615	2.1615	2.1650	1.5188	2.1599	2.1658	2.1658		1.5394	1.5394	2.2530	2.2530	2.2256	2.2256	2.1384
C10	2.6018	2.9723	3.5268	2.8017	2.5411	2.6908	3.4810	2.9162	1.5394		2.0442	1.0936	2.9119	1.0965	2.7122	1.4339
C11	2.6018	3.5268	2.9723	2.8017	2.5411	2.6908	2.9162	3.4810	1.5394	2.0442		2.9119	1.0936	2.7122	1.0965	1.4339
H12	3.3676	3.4706	4.2809	3.7291	2.6605	2.5587	3.7330	2.7637	2.2530	1.0936	2.9119		3.5629	1.7878	3.7312	2.1047
H13	3.3676	4.2809	3.4706	3.7291	2.6605	2.5587	2.7637	3.7330	2.2530	2.9119	1.0936	3.5629		3.7312	1.7878	2.1047
H14	2.7066	2.9595	3.7504	2.5311	3.4408	3.7467	4.3268	3.6606	2.2256	1.0965	2.7122	1.7878	3.7312		3.0104	2.1021
H15	2.7066	3.7504	2.9595	2.5311	3.4408	3.7467	3.6606	4.3268	2.2256	2.7122	1.0965	3.7312	1.7878	3.0104		2.1021
O16	3.3731	4.0621	4.0621	3.4401	3.0792	2.9140	3.8124	3.8124	2.1384	1.4339	1.4339	2.1047	2.1047	2.1021	2.1021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	112.227	C1	C9	C10	116.855
C1	C9	C11	116.855	H2	C1	H3	107.492
H2	C1	H4	107.975	H2	C1	C9	110.961
H3	C1	H4	107.975	H3	C1	C9	110.961
H4	C1	C9	111.320	C5	C9	C10	112.381
C5	C9	C11	112.381	H6	C5	H7	108.117
H6	C5	H8	108.117	H6	C5	C9	110.583
H7	C5	H8	107.924	H7	C5	C9	110.991
H8	C5	C9	110.991	C9	C10	H12	116.647
C9	C10	H14	114.148	C9	C10	O16	91.907
C9	C11	H13	116.647	C9	C11	H15	114.148
C9	C11	O16	91.907	C10	C9	C11	83.202
C10	O16	C11	90.931	H12	C10	H14	109.434
H12	C10	O16	112.059	H13	C11	H15	109.434
H13	C11	O16	112.059	H14	C10	O16	111.661
H15	C11	O16	111.661

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

using model chemistry: B1B95/6-311G**

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	-0.269
2	H	0.125
3	H	0.125
4	H	0.120
5	C	-0.273
6	H	0.131
7	H	0.124
8	H	0.124
9	C	-0.445
10	C	0.086
11	C	0.086
12	H	0.109
13	H	0.109
14	H	0.103
15	H	0.103
16	O	-0.357

	x	y	z	Total
	-0.382	1.935	0.000	1.972
CHELPG
AIM
ESP

	x	y	z
x	8.572	0.031	0.000
y	0.031	8.577	0.000
z	0.000	0.000	8.797

<r²>	157.333
(<r²>)^1/2	12.543

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

using model chemistry: B1B95/6-311G**

States and conformations

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