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	hartrees
Energy at 0K	-270.014372
Energy at 298.15K	-270.026351
Nuclear repulsion energy	258.384914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	2927	48.61
2	A'	3231	2925	68.15
3	A'	3211	2907	70.02
4	A'	3174	2874	8.38
5	A'	3159	2860	31.86
6	A'	3155	2857	24.05
7	A'	1669	1511	1.27
8	A'	1622	1468	3.17
9	A'	1606	1455	2.51
10	A'	1549	1403	3.51
11	A'	1533	1388	4.01
12	A'	1525	1381	2.37
13	A'	1402	1269	0.92
14	A'	1376	1246	12.40
15	A'	1279	1159	2.57
16	A'	1123	1017	20.18
17	A'	1065	964	8.96
18	A'	1041	943	3.79
19	A'	998	903	2.57
20	A'	926	839	12.38
21	A'	683	618	0.28
22	A'	435	394	0.03
23	A'	363	329	0.06
24	A'	52	47	6.14
25	A"	3224	2920	78.29
26	A"	3217	2913	0.05
27	A"	3209	2905	4.32
28	A"	3160	2862	137.44
29	A"	1646	1491	4.76
30	A"	1623	1469	3.97
31	A"	1605	1453	0.01
32	A"	1438	1302	0.58
33	A"	1331	1205	0.27
34	A"	1265	1146	0.15
35	A"	1165	1055	109.30
36	A"	1152	1043	0.54
37	A"	1013	917	0.00
38	A"	953	863	1.70
39	A"	418	378	1.02
40	A"	336	305	0.09
41	A"	283	256	0.13
42	A"	237	214	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.167	1.376	0.000
H2	-1.136	2.017	0.878
H3	-1.136	2.017	-0.878
H4	-2.120	0.855	0.000
C5	1.342	1.124	0.000
H6	2.167	0.418	0.000
H7	1.440	1.756	-0.878
H8	1.440	1.756	0.878
C9	0.000	0.398	0.000
C10	-0.083	-0.756	1.024
C11	-0.083	-0.756	-1.024
H12	0.744	-0.840	1.722
H13	0.744	-0.840	-1.722
H14	-1.018	-0.811	1.577
H15	-1.018	-0.811	-1.577
O16	-0.020	-1.730	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0872	1.0872	1.0859	2.5214	3.4695	2.7777	2.7777	1.5231	2.6016	2.6016	3.3960	3.3960	2.7009	2.7009	3.3115
H2	1.0872		1.7552	1.7574	2.7763	3.7736	3.1290	2.5897	2.1643	2.9697	3.5233	3.5236	4.2965	2.9162	3.7470	4.0074
H3	1.0872	1.7552		1.7574	2.7763	3.7736	2.5897	3.1290	2.1643	3.5233	2.9697	4.2965	3.5236	3.7470	2.9162	4.0074
H4	1.0859	1.7574	1.7574		3.4718	4.3095	3.7761	3.7761	2.1686	2.7912	2.7912	3.7475	3.7475	2.5453	2.5453	3.3308
C5	2.5214	2.7763	2.7763	3.4718		1.0860	1.0872	1.0872	1.5254	2.5710	2.5710	2.6793	2.6793	3.4346	3.4346	3.1615
H6	3.4695	3.7736	3.7736	4.3095	1.0860		1.7579	1.7579	2.1676	2.7373	2.7373	2.5641	2.5641	3.7609	3.7609	3.0657
H7	2.7777	3.1290	2.5897	3.7761	1.0872	1.7579		1.7570	2.1662	3.5001	2.9416	3.7402	2.8176	4.3202	3.6227	3.8804
H8	2.7777	2.5897	3.1290	3.7761	1.0872	1.7579	1.7570		2.1662	2.9416	3.5001	2.8176	3.7402	3.6227	4.3202	3.8804
C9	1.5231	2.1643	2.1643	2.1686	1.5254	2.1676	2.1662	2.1662		1.5445	1.5445	2.2476	2.2476	2.2325	2.2325	2.1277
C10	2.6016	2.9697	3.5233	2.7912	2.5710	2.7373	3.5001	2.9416	1.5445		2.0477	1.0861	2.8690	1.0872	2.7640	1.4147
C11	2.6016	3.5233	2.9697	2.7912	2.5710	2.7373	2.9416	3.5001	1.5445	2.0477		2.8690	1.0861	2.7640	1.0872	1.4147
H12	3.3960	3.5236	4.2965	3.7475	2.6793	2.5641	3.7402	2.8176	2.2476	1.0861	2.8690		3.4438	1.7684	3.7400	2.0832
H13	3.3960	4.2965	3.5236	3.7475	2.6793	2.5641	2.8176	3.7402	2.2476	2.8690	1.0861	3.4438		3.7400	1.7684	2.0832
H14	2.7009	2.9162	3.7470	2.5453	3.4346	3.7609	4.3202	3.6227	2.2325	1.0872	2.7640	1.7684	3.7400		3.1536	2.0800
H15	2.7009	3.7470	2.9162	2.5453	3.4346	3.7609	3.6227	4.3202	2.2325	2.7640	1.0872	3.7400	1.7684	3.1536		2.0800
O16	3.3115	4.0074	4.0074	3.3308	3.1615	3.0657	3.8804	3.8804	2.1277	1.4147	1.4147	2.0832	2.0832	2.0800	2.0800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.604	C1	C9	C10	116.008
C1	C9	C11	116.008	H2	C1	H3	107.652
H2	C1	H4	107.935	H2	C1	C9	110.912
H3	C1	H4	107.935	H3	C1	C9	110.912
H4	C1	C9	111.343	C5	C9	C10	113.753
C5	C9	C11	113.753	H6	C5	H7	107.986
H6	C5	H8	107.986	H6	C5	C9	111.095
H7	C5	H8	107.812	H7	C5	C9	110.913
H8	C5	C9	110.913	C9	C10	H12	116.308
C9	C10	H14	114.945	C9	C10	O16	91.840
C9	C11	H13	116.308	C9	C11	H15	114.945
C9	C11	O16	91.840	C10	C9	C11	83.041
C10	O16	C11	92.721	H12	C10	H14	108.914
H12	C10	O16	112.153	H13	C11	H15	108.914
H13	C11	O16	112.153	H14	C10	O16	111.809
H15	C11	O16	111.809

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

using model chemistry: HF/6-31G(2df,p)

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	-0.436
2	H	0.135
3	H	0.135
4	H	0.138
5	C	-0.432
6	H	0.143
7	H	0.134
8	H	0.134
9	C	0.061
10	C	-0.001
11	C	-0.001
12	H	0.120
13	H	0.120
14	H	0.116
15	H	0.116
16	O	-0.483

	x	y	z	Total
	-0.070	2.055	0.000	2.056
CHELPG
AIM
ESP

	x	y	z
x	7.779	0.027	0.000
y	0.027	7.773	0.000
z	0.000	0.000	8.036

<r²>	157.765
(<r²>)^1/2	12.560

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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