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	hartrees
Energy at 0K	-271.663831
Energy at 298.15K	-271.675314
HF Energy	-271.663831
Nuclear repulsion energy	256.202896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3040	3000	39.46
2	A'	3037	2998	34.77
3	A'	2990	2951	86.24
4	A'	2967	2928	31.24
5	A'	2960	2922	29.47
6	A'	2945	2907	18.08
7	A'	1502	1482	2.34
8	A'	1475	1456	4.00
9	A'	1460	1441	3.12
10	A'	1394	1375	2.16
11	A'	1372	1355	6.45
12	A'	1340	1323	0.04
13	A'	1263	1246	1.58
14	A'	1233	1217	8.06
15	A'	1133	1119	0.39
16	A'	994	981	3.43
17	A'	952	940	3.19
18	A'	934	922	10.90
19	A'	906	895	6.57
20	A'	824	813	13.44
21	A'	626	618	0.68
22	A'	409	403	0.02
23	A'	339	335	0.11
24	A'	58	58	5.36
25	A"	3030	2991	66.05
26	A"	3025	2986	0.38
27	A"	2989	2951	11.87
28	A"	2935	2897	155.33
29	A"	1486	1467	7.12
30	A"	1471	1452	3.45
31	A"	1456	1437	0.00
32	A"	1279	1262	0.22
33	A"	1190	1174	0.03
34	A"	1135	1120	0.06
35	A"	1039	1025	0.02
36	A"	986	973	80.88
37	A"	922	910	0.17
38	A"	864	853	3.34
39	A"	385	380	0.89
40	A"	309	305	0.11
41	A"	248	245	0.08
42	A"	206	204	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.268	1.294	0.000
H2	-1.282	1.941	0.885
H3	-1.282	1.941	-0.885
H4	-2.189	0.700	0.000
C5	1.256	1.218	0.000
H6	2.135	0.566	0.000
H7	1.309	1.861	-0.886
H8	1.309	1.861	0.886
C9	-0.034	0.401	0.000
C10	-0.034	-0.752	1.037
C11	-0.034	-0.752	-1.037
H12	0.800	-0.765	1.751
H13	0.800	-0.765	-1.751
H14	-0.981	-0.884	1.578
H15	-0.981	-0.884	-1.578
O16	0.130	-1.754	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0964	1.0964	1.0950	2.5256	3.4809	2.7845	2.7845	1.5238	2.6046	2.6046	3.4037	3.4037	2.7047	2.7047	3.3532
H2	1.0964		1.7699	1.7731	2.7835	3.7887	3.1401	2.5929	2.1711	2.9719	3.5359	3.5227	4.3138	2.9242	3.7599	4.0532
H3	1.0964	1.7699		1.7731	2.7835	3.7887	2.5929	3.1401	2.1711	3.5359	2.9719	4.3138	3.5227	3.7599	2.9242	4.0532
H4	1.0950	1.7731	1.7731		3.4835	4.3263	3.7909	3.7909	2.1759	2.7980	2.7980	3.7613	3.7613	2.5413	2.5413	3.3764
C5	2.5256	2.7835	2.7835	3.4835		1.0950	1.0963	1.0963	1.5267	2.5726	2.5726	2.6850	2.6850	3.4519	3.4519	3.1782
H6	3.4809	3.7887	3.7887	4.3263	1.0950		1.7736	1.7736	2.1753	2.7415	2.7415	2.5735	2.5735	3.7826	3.7826	3.0665
H7	2.7845	3.1401	2.5929	3.7909	1.0963	1.7736		1.7725	2.1730	3.5114	2.9418	3.7571	2.8121	4.3426	3.6420	3.9047
H8	2.7845	2.5929	3.1401	3.7909	1.0963	1.7736	1.7725		2.1730	2.9418	3.5114	2.8121	3.7571	3.6420	4.3426	3.9047
C9	1.5238	2.1711	2.1711	2.1759	1.5267	2.1753	2.1730	2.1730		1.5504	1.5504	2.2631	2.2631	2.2450	2.2450	2.1611
C10	2.6046	2.9719	3.5359	2.7980	2.5726	2.7415	3.5114	2.9418	1.5504		2.0739	1.0977	2.9100	1.0995	2.7846	1.4514
C11	2.6046	3.5359	2.9719	2.7980	2.5726	2.7415	2.9418	3.5114	1.5504	2.0739		2.9100	1.0977	2.7846	1.0995	1.4514
H12	3.4037	3.5227	4.3138	3.7613	2.6850	2.5735	3.7571	2.8121	2.2631	1.0977	2.9100		3.5023	1.7936	3.7777	2.1195
H13	3.4037	4.3138	3.5227	3.7613	2.6850	2.5735	2.8121	3.7571	2.2631	2.9100	1.0977	3.5023		3.7777	1.7936	2.1195
H14	2.7047	2.9242	3.7599	2.5413	3.4519	3.7826	4.3426	3.6420	2.2450	1.0995	2.7846	1.7936	3.7777		3.1561	2.1172
H15	2.7047	3.7599	2.9242	2.5413	3.4519	3.7826	3.6420	4.3426	2.2450	2.7846	1.0995	3.7777	1.7936	3.1561		2.1172
O16	3.3532	4.0532	4.0532	3.3764	3.1782	3.0665	3.9047	3.9047	2.1611	1.4514	1.4514	2.1195	2.1195	2.1172	2.1172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.814	C1	C9	C10	115.889
C1	C9	C11	115.889	H2	C1	H3	107.602
H2	C1	H4	107.977	H2	C1	C9	110.886
H3	C1	H4	107.977	H3	C1	C9	110.886
H4	C1	C9	111.362	C5	C9	C10	113.372
C5	C9	C11	113.372	H6	C5	H7	108.039
H6	C5	H8	108.039	H6	C5	C9	111.112
H7	C5	H8	107.855	H7	C5	C9	110.834
H8	C5	C9	110.834	C9	C10	H12	116.545
C9	C10	H14	114.761	C9	C10	O16	92.018
C9	C11	H13	116.545	C9	C11	H15	114.761
C9	C11	O16	92.018	C10	C9	C11	83.901
C10	O16	C11	91.205	H12	C10	H14	109.298
H12	C10	O16	111.800	H13	C11	H15	109.298
H13	C11	O16	111.800	H14	C10	O16	111.424
H15	C11	O16	111.424

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.302
2	H	0.121
3	H	0.121
4	H	0.124
5	C	-0.339
6	H	0.128
7	H	0.123
8	H	0.123
9	C	-0.285
10	C	0.275
11	C	0.275
12	H	0.093
13	H	0.093
14	H	0.090
15	H	0.090
16	O	-0.729

	x	y	z	Total
	-0.250	1.989	0.000	2.004
CHELPG
AIM
ESP

	x	y	z
x	9.747	-0.019	0.000
y	-0.019	10.066	0.000
z	0.000	0.000	9.853

<r²>	159.802
(<r²>)^1/2	12.641

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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