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	hartrees
Energy at 0K	-271.566287
Energy at 298.15K	-271.577781
HF Energy	-271.566287
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3063	3003	39.05
2	A'	3059	2999	36.42
3	A'	3003	2944	103.52
4	A'	2985	2927	29.04
5	A'	2979	2920	28.71
6	A'	2955	2897	34.49
7	A'	1538	1508	1.20
8	A'	1505	1475	3.24
9	A'	1490	1460	2.84
10	A'	1421	1394	1.72
11	A'	1401	1373	4.30
12	A'	1367	1340	0.80
13	A'	1281	1256	1.13
14	A'	1251	1226	11.02
15	A'	1141	1118	0.31
16	A'	1007	987	2.64
17	A'	966	947	3.02
18	A'	946	928	8.09
19	A'	915	897	7.82
20	A'	829	813	9.65
21	A'	628	616	0.65
22	A'	408	400	0.13
23	A'	339	332	0.14
24	A'	64	63	4.33
25	A"	3055	2995	67.21
26	A"	3050	2990	1.03
27	A"	3002	2943	20.26
28	A"	2942	2885	147.66
29	A"	1518	1488	11.00
30	A"	1502	1473	0.32
31	A"	1488	1458	0.07
32	A"	1289	1264	2.67
33	A"	1209	1185	0.27
34	A"	1143	1121	0.10
35	A"	1055	1035	0.08
36	A"	1005	985	86.67
37	A"	936	918	0.17
38	A"	875	857	3.75
39	A"	385	377	0.65
40	A"	309	303	0.15
41	A"	259	254	0.04
42	A"	211	206	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.274	1.307	0.000
H2	-1.284	1.957	0.889
H3	-1.284	1.957	-0.889
H4	-2.203	0.718	0.000
C5	1.259	1.209	0.000
H6	2.134	0.542	0.000
H7	1.321	1.854	-0.890
H8	1.321	1.854	0.890
C9	-0.043	0.403	0.000
C10	-0.043	-0.756	1.035
C11	-0.043	-0.756	-1.035
H12	0.774	-0.755	1.776
H13	0.774	-0.755	-1.776
H14	-1.005	-0.900	1.557
H15	-1.005	-0.900	-1.557
O16	0.164	-1.753	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.1011	1.1011	1.1001	2.5349	3.4924	2.7973	2.7973	1.5278	2.6158	2.6158	3.4058	3.4058	2.7150	2.7150	3.3810
H2	1.1011		1.7773	1.7806	2.7955	3.8040	3.1557	2.6065	2.1787	2.9870	3.5497	3.5180	4.3232	2.9481	3.7719	4.0805
H3	1.1011	1.7773		1.7806	2.7955	3.8040	2.6065	3.1557	2.1787	3.5497	2.9870	4.3232	3.5180	3.7719	2.9481	4.0805
H4	1.1001	1.7806	1.7806		3.4967	4.3402	3.8080	3.8080	2.1833	2.8126	2.8126	3.7665	3.7665	2.5455	2.5455	3.4220
C5	2.5349	2.7955	2.7955	3.4967		1.0999	1.1011	1.1011	1.5311	2.5739	2.5739	2.6919	2.6919	3.4645	3.4645	3.1574
H6	3.4924	3.8040	3.8040	4.3402	1.0999		1.7817	1.7817	2.1806	2.7368	2.7368	2.5854	2.5854	3.7893	3.7893	3.0237
H7	2.7973	3.1557	2.6065	3.8080	1.1011	1.7817		1.7805	2.1812	3.5178	2.9479	3.7701	2.8088	4.3577	3.6665	3.8906
H8	2.7973	2.6065	3.1557	3.8080	1.1011	1.7817	1.7805		2.1812	2.9479	3.5178	2.8088	3.7701	3.6665	4.3577	3.8906
C9	1.5278	2.1787	2.1787	2.1833	1.5311	2.1806	2.1812	2.1812		1.5533	1.5533	2.2717	2.2717	2.2474	2.2474	2.1652
C10	2.6158	2.9870	3.5497	2.8126	2.5739	2.7368	3.5178	2.9479	1.5533		2.0695	1.1028	2.9269	1.1051	2.7690	1.4517
C11	2.6158	3.5497	2.9870	2.8126	2.5739	2.7368	2.9479	3.5178	1.5533	2.0695		2.9269	1.1028	2.7690	1.1051	1.4517
H12	3.4058	3.5180	4.3232	3.7665	2.6919	2.5854	3.7701	2.8088	2.2717	1.1028	2.9269		3.5520	1.7986	3.7814	2.1263
H13	3.4058	4.3232	3.5180	3.7665	2.6919	2.5854	2.8088	3.7701	2.2717	2.9269	1.1028	3.5520		3.7814	1.7986	2.1263
H14	2.7150	2.9481	3.7719	2.5455	3.4645	3.7893	4.3577	3.6665	2.2474	1.1051	2.7690	1.7986	3.7814		3.1150	2.1262
H15	2.7150	3.7719	2.9481	2.5455	3.4645	3.7893	3.6665	4.3577	2.2474	2.7690	1.1051	3.7814	1.7986	3.1150		2.1262
O16	3.3810	4.0805	4.0805	3.4220	3.1574	3.0237	3.8906	3.8906	2.1652	1.4517	1.4517	2.1263	2.1263	2.1262	2.1262

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.911	C1	C9	C10	115.956
C1	C9	C11	115.956	H2	C1	H3	107.583
H2	C1	H4	107.919	H2	C1	C9	110.943
H3	C1	H4	107.919	H3	C1	C9	110.943
H4	C1	C9	111.376	C5	C9	C10	113.356
C5	C9	C11	113.356	H6	C5	H7	108.011
H6	C5	H8	108.011	H6	C5	C9	111.038
H7	C5	H8	107.850	H7	C5	C9	110.899
H8	C5	C9	110.899	C9	C10	H12	116.406
C9	C10	H14	114.583	C9	C10	O16	92.235
C9	C11	H13	116.406	C9	C11	H15	114.583
C9	C11	O16	92.235	C10	C9	C11	83.617
C10	O16	C11	90.992	H12	C10	H14	109.003
H12	C10	O16	111.957	H13	C11	H15	109.003
H13	C11	O16	111.957	H14	C10	O16	111.805
H15	C11	O16	111.805

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

using model chemistry: B97D3/6-31G*

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	-0.476
2	H	0.151
3	H	0.151
4	H	0.152
5	C	-0.475
6	H	0.159
7	H	0.149
8	H	0.149
9	C	0.035
10	C	-0.020
11	C	-0.020
12	H	0.136
13	H	0.136
14	H	0.129
15	H	0.129
16	O	-0.484

	x	y	z	Total
	-0.276	1.956	0.000	1.975
CHELPG
AIM
ESP

	x	y	z
x	8.098	0.017	0.000
y	0.017	8.027	0.000
z	0.000	0.000	8.469

<r²>	159.817
(<r²>)^1/2	12.642

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

using model chemistry: B97D3/6-31G*

States and conformations

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