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	hartrees
Energy at 0K	-271.678933
Energy at 298.15K	-271.690654
HF Energy	-271.678933
Nuclear repulsion energy	257.115949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	2986	33.31
2	A'	3134	2984	30.79
3	A'	3100	2952	70.08
4	A'	3051	2906	21.54
5	A'	3045	2900	37.50
6	A'	3043	2898	18.12
7	A'	1557	1483	3.43
8	A'	1508	1436	5.05
9	A'	1491	1419	5.02
10	A'	1435	1367	5.76
11	A'	1421	1353	12.08
12	A'	1405	1338	0.72
13	A'	1314	1251	0.28
14	A'	1286	1225	9.20
15	A'	1187	1130	1.27
16	A'	1045	996	11.70
17	A'	999	951	10.70
18	A'	971	925	5.93
19	A'	949	904	4.68
20	A'	858	817	9.51
21	A'	650	619	0.55
22	A'	423	403	0.06
23	A'	352	336	0.09
24	A'	91	87	7.08
25	A"	3127	2978	55.64
26	A"	3123	2974	2.66
27	A"	3099	2951	11.15
28	A"	3036	2891	131.20
29	A"	1539	1466	3.67
30	A"	1518	1445	10.87
31	A"	1498	1427	0.03
32	A"	1331	1268	1.48
33	A"	1240	1181	0.08
34	A"	1179	1123	0.14
35	A"	1081	1029	88.95
36	A"	1070	1019	0.06
37	A"	955	909	0.00
38	A"	903	860	2.85
39	A"	404	385	1.24
40	A"	328	312	0.16
41	A"	251	239	0.09
42	A"	201	191	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.270	1.292	0.000
H2	-1.284	1.938	0.885
H3	-1.284	1.938	-0.885
H4	-2.192	0.700	0.000
C5	1.254	1.214	0.000
H6	2.133	0.561	0.000
H7	1.308	1.857	-0.886
H8	1.308	1.857	0.886
C9	-0.036	0.399	0.000
C10	-0.036	-0.752	1.030
C11	-0.036	-0.752	-1.030
H12	0.789	-0.765	1.752
H13	0.789	-0.765	-1.752
H14	-0.987	-0.896	1.558
H15	-0.987	-0.896	-1.558
O16	0.143	-1.742	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0959	1.0959	1.0949	2.5260	3.4810	2.7849	2.7849	1.5237	2.6004	2.6004	3.3973	3.3973	2.7012	2.7012	3.3469
H2	1.0959		1.7693	1.7721	2.7837	3.7888	3.1404	2.5936	2.1703	2.9694	3.5301	3.5155	4.3078	2.9289	3.7539	4.0452
H3	1.0959	1.7693		1.7721	2.7837	3.7888	2.5936	3.1404	2.1703	3.5301	2.9694	4.3078	3.5155	3.7539	2.9289	4.0452
H4	1.0949	1.7721	1.7721		3.4841	4.3268	3.7914	3.7914	2.1769	2.7959	2.7959	3.7551	3.7551	2.5354	2.5354	3.3783
C5	2.5260	2.7837	2.7837	3.4841		1.0950	1.0958	1.0958	1.5260	2.5673	2.5673	2.6837	2.6837	3.4505	3.4505	3.1585
H6	3.4810	3.7888	3.7888	4.3268	1.0950		1.7732	1.7732	2.1747	2.7363	2.7363	2.5752	2.5752	3.7795	3.7795	3.0439
H7	2.7849	3.1404	2.5936	3.7914	1.0958	1.7732		1.7718	2.1719	3.5048	2.9384	3.7552	2.8097	4.3386	3.6471	3.8855
H8	2.7849	2.5936	3.1404	3.7914	1.0958	1.7732	1.7718		2.1719	2.9384	3.5048	2.8097	3.7552	3.6471	4.3386	3.8855
C9	1.5237	2.1703	2.1703	2.1769	1.5260	2.1747	2.1719	2.1719		1.5445	1.5445	2.2592	2.2592	2.2385	2.2385	2.1486
C10	2.6004	2.9694	3.5301	2.7959	2.5673	2.7363	3.5048	2.9384	1.5445		2.0597	1.0962	2.9012	1.0976	2.7610	1.4397
C11	2.6004	3.5301	2.9694	2.7959	2.5673	2.7363	2.9384	3.5048	1.5445	2.0597		2.9012	1.0962	2.7610	1.0976	1.4397
H12	3.3973	3.5155	4.3078	3.7551	2.6837	2.5752	3.7552	2.8097	2.2592	1.0962	2.9012		3.5031	1.7914	3.7585	2.1073
H13	3.3973	4.3078	3.5155	3.7551	2.6837	2.5752	2.8097	3.7552	2.2592	2.9012	1.0962	3.5031		3.7585	1.7914	2.1073
H14	2.7012	2.9289	3.7539	2.5354	3.4505	3.7795	4.3386	3.6471	2.2385	1.0976	2.7610	1.7914	3.7585		3.1163	2.1021
H15	2.7012	3.7539	2.9289	2.5354	3.4505	3.7795	3.6471	4.3386	2.2385	2.7610	1.0976	3.7585	1.7914	3.1163		2.1021
O16	3.3469	4.0452	4.0452	3.3783	3.1585	3.0439	3.8855	3.8855	2.1486	1.4397	1.4397	2.1073	2.1073	2.1021	2.1021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.843	C1	C9	C10	115.887
C1	C9	C11	115.887	H2	C1	H3	107.657
H2	C1	H4	107.980	H2	C1	C9	110.830
H3	C1	H4	107.980	H3	C1	C9	110.830
H4	C1	C9	111.417	C5	C9	C10	113.464
C5	C9	C11	113.464	H6	C5	H7	108.074
H6	C5	H8	108.074	H6	C5	C9	111.072
H7	C5	H8	107.895	H7	C5	C9	110.801
H8	C5	C9	110.801	C9	C10	H12	116.610
C9	C10	H14	114.777	C9	C10	O16	92.040
C9	C11	H13	116.610	C9	C11	H15	114.777
C9	C11	O16	92.040	C10	C9	C11	83.636
C10	O16	C11	91.336	H12	C10	H14	109.491
H12	C10	O16	111.683	H13	C11	H15	109.491
H13	C11	O16	111.683	H14	C10	O16	111.172
H15	C11	O16	111.172

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

using model chemistry: wB97X-D/6-31+G**

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	-0.563
2	H	0.160
3	H	0.160
4	H	0.158
5	C	-0.574
6	H	0.166
7	H	0.159
8	H	0.159
9	C	0.180
10	C	-0.067
11	C	-0.067
12	H	0.139
13	H	0.139
14	H	0.134
15	H	0.134
16	O	-0.416

	x	y	z	Total
	-0.348	2.236	0.000	2.262
CHELPG
AIM
ESP

	x	y	z
x	8.783	0.001	0.000
y	0.001	8.951	0.000
z	0.000	0.000	8.988

<r²>	158.845
(<r²>)^1/2	12.603

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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