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	hartrees
Energy at 0K	-50.130856
Energy at 298.15K	-50.142342
Nuclear repulsion energy	142.813718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3016	45.88
2	A'	3148	3013	27.29
3	A'	3094	2962	95.20
4	A'	3064	2933	29.75
5	A'	3060	2929	25.41
6	A'	3041	2911	25.01
7	A'	1533	1467	2.17
8	A'	1498	1434	5.50
9	A'	1480	1416	3.59
10	A'	1413	1353	4.13
11	A'	1408	1347	8.47
12	A'	1396	1337	1.91
13	A'	1300	1244	0.33
14	A'	1275	1220	9.98
15	A'	1163	1113	0.99
16	A'	1042	997	11.11
17	A'	990	948	12.11
18	A'	946	906	4.96
19	A'	940	900	4.01
20	A'	846	810	8.46
21	A'	637	610	0.58
22	A'	382	365	0.08
23	A'	318	305	0.16
24	A'	69	66	6.94
25	A"	3144	3010	69.73
26	A"	3141	3007	1.51
27	A"	3092	2960	12.28
28	A"	3032	2902	153.99
29	A"	1512	1447	6.05
30	A"	1495	1431	7.11
31	A"	1479	1416	0.02
32	A"	1308	1252	1.91
33	A"	1221	1169	1.59
34	A"	1156	1106	0.09
35	A"	1091	1044	83.55
36	A"	1047	1002	0.05
37	A"	928	888	0.36
38	A"	898	860	4.49
39	A"	371	355	0.47
40	A"	300	287	0.17
41	A"	258	247	0.01
42	A"	217	207	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.276	1.318	0.000
H2	-1.279	1.971	0.890
H3	-1.279	1.971	-0.890
H4	-2.213	0.738	0.000
C5	1.263	1.201	0.000
H6	2.137	0.529	0.000
H7	1.330	1.847	-0.891
H8	1.330	1.847	0.891
C9	-0.048	0.403	0.000
C10	-0.048	-0.761	1.030
C11	-0.048	-0.761	-1.030
H12	0.760	-0.758	1.783
H13	0.760	-0.758	-1.783
H14	-1.017	-0.919	1.540
H15	-1.017	-0.919	-1.540
O16	0.178	-1.743	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.1033	1.1033	1.1019	2.5415	3.5025	2.8042	2.8042	1.5320	2.6256	2.6256	3.4112	3.4112	2.7283	2.7283	3.3893
H2	1.1033		1.7795	1.7836	2.8016	3.8131	3.1617	2.6123	2.1836	3.0000	3.5590	3.5220	4.3302	2.9734	3.7844	4.0878
H3	1.1033	1.7795		1.7836	2.8016	3.8131	2.6123	3.1617	2.1836	3.5590	3.0000	4.3302	3.5220	3.7844	2.9734	4.0878
H4	1.1019	1.7836	1.7836		3.5062	4.3544	3.8176	3.8176	2.1908	2.8278	2.8278	3.7758	3.7758	2.5585	2.5585	3.4457
C5	2.5415	2.8016	2.8016	3.5062		1.1018	1.1032	1.1032	1.5345	2.5744	2.5744	2.6959	2.6959	3.4734	3.4734	3.1378
H6	3.5025	3.8131	3.8131	4.3544	1.1018		1.7839	1.7839	2.1881	2.7383	2.7383	2.5945	2.5945	3.7972	3.7972	3.0007
H7	2.8042	3.1617	2.6123	3.8176	1.1032	1.7839		1.7826	2.1862	3.5205	2.9531	3.7768	2.8119	4.3673	3.6856	3.8751
H8	2.8042	2.6123	3.1617	3.8176	1.1032	1.7839	1.7826		2.1862	2.9531	3.5205	2.8119	3.7768	3.6856	4.3673	3.8751
C9	1.5320	2.1836	2.1836	2.1908	1.5345	2.1881	2.1862	2.1862		1.5541	1.5541	2.2758	2.2758	2.2491	2.2491	2.1579
C10	2.6256	3.0000	3.5590	2.8278	2.5744	2.7383	3.5205	2.9531	1.5541		2.0603	1.1046	2.9272	1.1070	2.7515	1.4412
C11	2.6256	3.5590	3.0000	2.8278	2.5744	2.7383	2.9531	3.5205	1.5541	2.0603		2.9272	1.1046	2.7515	1.1070	1.4412
H12	3.4112	3.5220	4.3302	3.7758	2.6959	2.5945	3.7768	2.8119	2.2758	1.1046	2.9272		3.5665	1.8017	3.7723	2.1193
H13	3.4112	4.3302	3.5220	3.7758	2.6959	2.5945	2.8119	3.7768	2.2758	2.9272	1.1046	3.5665		3.7723	1.8017	2.1193
H14	2.7283	2.9734	3.7844	2.5585	3.4734	3.7972	4.3673	3.6856	2.2491	1.1070	2.7515	1.8017	3.7723		3.0798	2.1165
H15	2.7283	3.7844	2.9734	2.5585	3.4734	3.7972	3.6856	4.3673	2.2491	2.7515	1.1070	3.7723	1.8017	3.0798		2.1165
O16	3.3893	4.0878	4.0878	3.4457	3.1378	3.0007	3.8751	3.8751	2.1579	1.4412	1.4412	2.1193	2.1193	2.1165	2.1165

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.951	C1	C9	C10	116.590
C1	C9	C11	116.590	H2	C1	H3	107.501
H2	C1	H4	107.963	H2	C1	C9	110.866
H3	C1	H4	107.963	H3	C1	C9	110.866
H4	C1	C9	111.523	C5	C9	C10	112.918
C5	C9	C11	112.918	H6	C5	H7	107.999
H6	C5	H8	107.999	H6	C5	C9	111.132
H7	C5	H8	107.786	H7	C5	C9	110.895
H8	C5	C9	110.895	C9	C10	H12	116.722
C9	C10	H14	114.329	C9	C10	O16	92.098
C9	C11	H13	116.722	C9	C11	H15	114.329
C9	C11	O16	92.098	C10	C9	C11	83.033
C10	O16	C11	91.251	H12	C10	H14	109.111
H12	C10	O16	112.025	H13	C11	H15	109.111
H13	C11	O16	112.025	H14	C10	O16	111.650
H15	C11	O16	111.650

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

using model chemistry: B1B95/CEP-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	-0.432
2	H	0.144
3	H	0.144
4	H	0.172
5	C	-0.514
6	H	0.184
7	H	0.149
8	H	0.149
9	C	0.387
10	C	-0.418
11	C	-0.418
12	H	0.169
13	H	0.169
14	H	0.150
15	H	0.150
16	O	-0.183

	x	y	z	Total
	-0.385	2.181	0.000	2.215
CHELPG
AIM
ESP

	x	y	z
x	7.676	-0.023	0.000
y	-0.023	7.934	0.000
z	0.000	0.000	7.887

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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