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	hartrees
Energy at 0K	-271.631371
Energy at 298.15K	-271.642760
Nuclear repulsion energy	253.569294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3021	3015	36.10
2	A'	3019	3013	34.61
3	A'	2978	2972	82.28
4	A'	2950	2945	28.98
5	A'	2943	2937	25.84
6	A'	2932	2927	12.91
7	A'	1478	1475	1.83
8	A'	1444	1442	3.41
9	A'	1431	1428	2.79
10	A'	1369	1367	2.45
11	A'	1349	1346	6.51
12	A'	1310	1308	0.30
13	A'	1242	1239	1.69
14	A'	1209	1207	7.56
15	A'	1101	1099	0.21
16	A'	974	972	1.91
17	A'	936	934	1.40
18	A'	910	908	8.07
19	A'	887	885	7.33
20	A'	807	805	16.10
21	A'	615	614	0.77
22	A'	406	405	0.02
23	A'	339	338	0.09
24	A'	57	57	5.60
25	A"	3009	3003	62.32
26	A"	3004	2998	0.14
27	A"	2977	2972	7.52
28	A"	2924	2918	147.98
29	A"	1460	1457	4.35
30	A"	1443	1441	5.38
31	A"	1426	1423	0.00
32	A"	1248	1245	0.37
33	A"	1167	1164	0.05
34	A"	1104	1102	0.05
35	A"	1019	1017	0.02
36	A"	946	945	72.12
37	A"	905	903	0.42
38	A"	847	846	3.63
39	A"	381	380	0.98
40	A"	306	305	0.09
41	A"	242	241	0.10
42	A"	198	198	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.280	1.301	0.000
H2	-1.296	1.954	0.893
H3	-1.296	1.954	-0.893
H4	-2.207	0.699	0.000
C5	1.266	1.235	0.000
H6	2.159	0.583	0.000
H7	1.317	1.885	-0.894
H8	1.317	1.885	0.894
C9	-0.030	0.404	0.000
C10	-0.030	-0.755	1.051
C11	-0.030	-0.755	-1.051
H12	0.819	-0.779	1.761
H13	0.819	-0.779	-1.761
H14	-0.982	-0.888	1.605
H15	-0.982	-0.888	-1.605
O16	0.120	-1.776	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.1071	1.1071	1.1054	2.5471	3.5129	2.8085	2.8085	1.5379	2.6251	2.6251	3.4403	3.4403	2.7302	2.7302	3.3797
H2	1.1071		1.7869	1.7897	2.8077	3.8234	3.1676	2.6148	2.1917	2.9946	3.5669	3.5641	4.3585	2.9466	3.7972	4.0884
H3	1.1071	1.7869		1.7897	2.8077	3.8234	2.6148	3.1676	2.1917	3.5669	2.9946	4.3585	3.5641	3.7972	2.9466	4.0884
H4	1.1054	1.7897	1.7897		3.5148	4.3679	3.8251	3.8251	2.1971	2.8212	2.8212	3.8013	3.8013	2.5685	2.5685	3.3971
C5	2.5471	2.8077	2.8077	3.5148		1.1054	1.1070	1.1070	1.5398	2.5972	2.5972	2.7127	2.7127	3.4837	3.4837	3.2216
H6	3.5129	3.8234	3.8234	4.3679	1.1054		1.7900	1.7900	2.1964	2.7724	2.7724	2.5983	2.5983	3.8213	3.8213	3.1179
H7	2.8085	3.1676	2.6148	3.8251	1.1070	1.7900		1.7889	2.1930	3.5455	2.9684	3.7947	2.8460	4.3844	3.6716	3.9543
H8	2.8085	2.6148	3.1676	3.8251	1.1070	1.7900	1.7889		2.1930	2.9684	3.5455	2.8460	3.7947	3.6716	4.3844	3.9543
C9	1.5379	2.1917	2.1917	2.1971	1.5398	2.1964	2.1930	2.1930		1.5646	1.5646	2.2857	2.2857	2.2696	2.2696	2.1851
C10	2.6251	2.9946	3.5669	2.8212	2.5972	2.7724	3.5455	2.9684	1.5646		2.1016	1.1077	2.9375	1.1091	2.8242	1.4726
C11	2.6251	3.5669	2.9946	2.8212	2.5972	2.7724	2.9684	3.5455	1.5646	2.1016		2.9375	1.1077	2.8242	1.1091	1.4726
H12	3.4403	3.5641	4.3585	3.8013	2.7127	2.5983	3.7947	2.8460	2.2857	1.1077	2.9375		3.5221	1.8112	3.8192	2.1409
H13	3.4403	4.3585	3.5641	3.8013	2.7127	2.5983	2.8460	3.7947	2.2857	2.9375	1.1077	3.5221		3.8192	1.8112	2.1409
H14	2.7302	2.9466	3.7972	2.5685	3.4837	3.8213	4.3844	3.6716	2.2696	1.1091	2.8242	1.8112	3.8192		3.2100	2.1394
H15	2.7302	3.7972	2.9466	2.5685	3.4837	3.8213	3.6716	4.3844	2.2696	2.8242	1.1091	3.8192	1.8112	3.2100		2.1394
O16	3.3797	4.0884	4.0884	3.3971	3.2216	3.1179	3.9543	3.9543	2.1851	1.4726	1.4726	2.1409	2.1409	2.1394	2.1394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.702	C1	C9	C10	115.584
C1	C9	C11	115.584	H2	C1	H3	107.611
H2	C1	H4	107.976	H2	C1	C9	110.868
H3	C1	H4	107.976	H3	C1	C9	110.868
H4	C1	C9	111.392	C5	C9	C10	113.559
C5	C9	C11	113.559	H6	C5	H7	108.017
H6	C5	H8	108.017	H6	C5	C9	111.198
H7	C5	H8	107.800	H7	C5	C9	110.837
H8	C5	C9	110.837	C9	C10	H12	116.551
C9	C10	H14	115.108	C9	C10	O16	91.966
C9	C11	H13	116.551	C9	C11	H15	115.108
C9	C11	O16	91.966	C10	C9	C11	84.381
C10	O16	C11	91.056	H12	C10	H14	109.574
H12	C10	O16	111.357	H13	C11	H15	109.574
H13	C11	O16	111.357	H14	C10	O16	111.151
H15	C11	O16	111.151

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

using model chemistry: BLYP/aug-cc-pVDZ

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	0.999
2	H	-0.274
3	H	-0.274
4	H	-0.397
5	C	1.070
6	H	-0.360
7	H	-0.292
8	H	-0.292
9	C	-0.101
10	C	1.531
11	C	1.531
12	H	-0.605
13	H	-0.605
14	H	-0.653
15	H	-0.653
16	O	-0.625

	x	y	z	Total
	-0.233	2.051	0.000	2.065
CHELPG
AIM
ESP

	x	y	z
x	10.121	-0.024	0.000
y	-0.024	10.499	0.000
z	0.000	0.000	10.358

<r²>	163.023
(<r²>)^1/2	12.768

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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