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	hartrees
Energy at 0K	-271.836276
Energy at 298.15K	-271.847842
Nuclear repulsion energy	256.726361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3083	2981	35.51
2	A'	3081	2980	31.61
3	A'	3046	2945	73.74
4	A'	3018	2918	23.05
5	A'	3010	2911	22.99
6	A'	3005	2906	10.14
7	A'	1536	1485	2.58
8	A'	1506	1456	4.62
9	A'	1491	1442	3.42
10	A'	1426	1379	2.72
11	A'	1406	1360	7.78
12	A'	1374	1329	0.05
13	A'	1291	1248	1.57
14	A'	1261	1219	7.98
15	A'	1162	1124	0.68
16	A'	1018	985	6.18
17	A'	972	940	5.51
18	A'	959	928	12.06
19	A'	925	895	2.67
20	A'	846	818	13.85
21	A'	638	617	0.52
22	A'	411	397	0.01
23	A'	343	331	0.10
24	A'	48	46	6.16
25	A"	3074	2972	57.01
26	A"	3068	2967	0.10
27	A"	3045	2945	4.94
28	A"	2997	2898	135.48
29	A"	1518	1468	4.19
30	A"	1503	1454	7.20
31	A"	1487	1438	0.00
32	A"	1312	1268	0.22
33	A"	1217	1177	0.10
34	A"	1161	1123	0.04
35	A"	1060	1025	0.01
36	A"	1026	992	82.77
37	A"	939	908	0.03
38	A"	880	851	2.80
39	A"	390	377	0.96
40	A"	312	302	0.07
41	A"	250	242	0.08
42	A"	213	206	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.265	1.283	0.000
H2	-1.285	1.929	0.881
H3	-1.285	1.929	-0.881
H4	-2.179	0.687	0.000
C5	1.256	1.228	0.000
H6	2.141	0.589	0.000
H7	1.306	1.871	-0.882
H8	1.306	1.871	0.882
C9	-0.024	0.400	0.000
C10	-0.024	-0.753	1.036
C11	-0.024	-0.753	-1.036
H12	0.824	-0.783	1.725
H13	0.824	-0.783	-1.725
H14	-0.953	-0.868	1.602
H15	-0.953	-0.868	-1.602
O16	0.092	-1.751	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0924	1.0924	1.0910	2.5217	3.4755	2.7804	2.7804	1.5230	2.5993	2.5993	3.4067	3.4067	2.6997	2.6997	3.3240
H2	1.0924		1.7623	1.7651	2.7796	3.7824	3.1344	2.5915	2.1687	2.9668	3.5290	3.5371	4.3117	2.9065	3.7540	4.0267
H3	1.0924	1.7623		1.7651	2.7796	3.7824	2.5915	3.1344	2.1687	3.5290	2.9668	4.3117	3.5371	3.7540	2.9065	4.0267
H4	1.0910	1.7651	1.7651		3.4773	4.3205	3.7840	3.7840	2.1736	2.7907	2.7907	3.7618	3.7618	2.5463	2.5463	3.3321
C5	2.5217	2.7796	2.7796	3.4773		1.0910	1.0923	1.0923	1.5250	2.5760	2.5760	2.6845	2.6845	3.4411	3.4411	3.1987
H6	3.4755	3.7824	3.7824	4.3205	1.0910		1.7655	1.7655	2.1732	2.7497	2.7497	2.5676	2.5676	3.7766	3.7766	3.1105
H7	2.7804	3.1344	2.5915	3.7840	1.0923	1.7655		1.7641	2.1701	3.5111	2.9449	3.7509	2.8254	4.3325	3.6221	3.9202
H8	2.7804	2.5915	3.1344	3.7840	1.0923	1.7655	1.7641		2.1701	2.9449	3.5111	2.8254	3.7509	3.6221	4.3325	3.9202
C9	1.5230	2.1687	2.1687	2.1736	1.5250	2.1732	2.1701	2.1701		1.5496	1.5496	2.2568	2.2568	2.2440	2.2440	2.1543
C10	2.5993	2.9668	3.5290	2.7907	2.5760	2.7497	3.5111	2.9449	1.5496		2.0720	1.0929	2.8884	1.0941	2.7989	1.4437
C11	2.5993	3.5290	2.9668	2.7907	2.5760	2.7497	2.9449	3.5111	1.5496	2.0720		2.8884	1.0929	2.7989	1.0941	1.4437
H12	3.4067	3.5371	4.3117	3.7618	2.6845	2.5676	3.7509	2.8254	2.2568	1.0929	2.8884		3.4499	1.7836	3.7725	2.1091
H13	3.4067	4.3117	3.5371	3.7618	2.6845	2.5676	2.8254	3.7509	2.2568	2.8884	1.0929	3.4499		3.7725	1.7836	2.1091
H14	2.6997	2.9065	3.7540	2.5463	3.4411	3.7766	4.3325	3.6221	2.2440	1.0941	2.7989	1.7836	3.7725		3.2032	2.1070
H15	2.6997	3.7540	2.9065	2.5463	3.4411	3.7766	3.6221	4.3325	2.2440	2.7989	1.0941	3.7725	1.7836	3.2032		2.1070
O16	3.3240	4.0267	4.0267	3.3321	3.1987	3.1105	3.9202	3.9202	2.1543	1.4437	1.4437	2.1091	2.1091	2.1070	2.1070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.657	C1	C9	C10	115.550
C1	C9	C11	115.550	H2	C1	H3	107.535
H2	C1	H4	107.886	H2	C1	C9	110.965
H3	C1	H4	107.886	H3	C1	C9	110.965
H4	C1	C9	111.441	C5	C9	C10	113.822
C5	C9	C11	113.822	H6	C5	H7	107.923
H6	C5	H8	107.923	H6	C5	C9	111.267
H7	C5	H8	107.703	H7	C5	C9	110.938
H8	C5	C9	110.938	C9	C10	H12	116.234
C9	C10	H14	115.082	C9	C10	O16	91.988
C9	C11	H13	116.234	C9	C11	H15	115.082
C9	C11	O16	91.988	C10	C9	C11	83.911
C10	O16	C11	91.714	H12	C10	H14	109.284
H12	C10	O16	111.756	H13	C11	H15	109.284
H13	C11	O16	111.756	H14	C10	O16	111.508
H15	C11	O16	111.508

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

using model chemistry: B3LYP/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	-0.359
2	H	0.146
3	H	0.146
4	H	0.148
5	C	-0.393
6	H	0.153
7	H	0.147
8	H	0.147
9	C	-0.385
10	C	0.232
11	C	0.232
12	H	0.130
13	H	0.130
14	H	0.127
15	H	0.127
16	O	-0.731

	x	y	z	Total
	-0.190	2.079	0.000	2.087
CHELPG
AIM
ESP

	x	y	z
x	9.392	-0.012	0.000
y	-0.012	9.729	0.000
z	0.000	0.000	9.528

<r²>	159.505
(<r²>)^1/2	12.630

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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