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	hartrees
Energy at 0K	-271.534038
Energy at 298.15K	-271.545701
HF Energy	-271.534038
Nuclear repulsion energy	258.108191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	2995	31.82
2	A'	3114	2993	24.51
3	A'	3071	2951	68.56
4	A'	3039	2921	22.65
5	A'	3033	2915	22.93
6	A'	3021	2903	22.50
7	A'	1531	1472	2.23
8	A'	1499	1441	4.36
9	A'	1482	1424	3.34
10	A'	1417	1362	3.93
11	A'	1401	1346	11.69
12	A'	1385	1331	1.07
13	A'	1307	1256	0.58
14	A'	1276	1227	7.32
15	A'	1171	1126	1.17
16	A'	1040	999	8.49
17	A'	993	954	9.86
18	A'	961	924	4.12
19	A'	943	906	5.42
20	A'	854	821	10.35
21	A'	648	623	0.68
22	A'	407	391	0.03
23	A'	338	325	0.11
24	A'	76	73	5.17
25	A"	3107	2986	50.64
26	A"	3103	2982	0.14
27	A"	3070	2950	13.95
28	A"	3011	2894	123.68
29	A"	1511	1452	4.32
30	A"	1495	1437	8.00
31	A"	1477	1420	0.01
32	A"	1311	1260	0.88
33	A"	1228	1180	0.11
34	A"	1163	1118	0.08
35	A"	1062	1021	82.89
36	A"	1058	1017	1.49
37	A"	939	902	0.03
38	A"	895	860	3.47
39	A"	388	373	0.66
40	A"	310	298	0.18
41	A"	260	250	0.04
42	A"	215	206	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.257	1.287	0.000
H2	-1.270	1.931	0.882
H3	-1.270	1.931	-0.882
H4	-2.174	0.695	0.000
C5	1.249	1.213	0.000
H6	2.127	0.564	0.000
H7	1.301	1.854	-0.883
H8	1.301	1.854	0.883
C9	-0.030	0.399	0.000
C10	-0.030	-0.754	1.025
C11	-0.030	-0.754	-1.025
H12	0.806	-0.765	1.732
H13	0.806	-0.765	-1.732
H14	-0.968	-0.869	1.581
H15	-0.968	-0.869	-1.581
O16	0.112	-1.739	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0928	1.0928	1.0917	2.5069	3.4597	2.7647	2.7647	1.5146	2.5923	2.5923	3.3862	3.3862	2.6886	2.6886	3.3209
H2	1.0928		1.7646	1.7679	2.7636	3.7659	3.1194	2.5715	2.1598	2.9609	3.5193	3.5076	4.2912	2.9016	3.7415	4.0198
H3	1.0928	1.7646		1.7679	2.7636	3.7659	2.5715	3.1194	2.1598	3.5193	2.9609	4.2912	3.5076	3.7415	2.9016	4.0198
H4	1.0917	1.7679	1.7679		3.4622	4.3026	3.7682	3.7682	2.1644	2.7833	2.7833	3.7434	3.7434	2.5295	2.5295	3.3391
C5	2.5069	2.7636	2.7636	3.4622		1.0918	1.0927	1.0927	1.5167	2.5607	2.5607	2.6665	2.6665	3.4278	3.4278	3.1638
H6	3.4597	3.7659	3.7659	4.3026	1.0918		1.7687	1.7687	2.1629	2.7273	2.7273	2.5511	2.5511	3.7586	3.7586	3.0596
H7	2.7647	3.1194	2.5715	3.7682	1.0927	1.7687		1.7670	2.1613	3.4953	2.9315	3.7345	2.7977	4.3169	3.6123	3.8866
H8	2.7647	2.5715	3.1194	3.7682	1.0927	1.7687	1.7670		2.1613	2.9315	3.4953	2.7977	3.7345	3.6123	4.3169	3.8866
C9	1.5146	2.1598	2.1598	2.1644	1.5167	2.1629	2.1613	2.1613		1.5424	1.5424	2.2478	2.2478	2.2326	2.2326	2.1422
C10	2.5923	2.9609	3.5193	2.7833	2.5607	2.7273	3.4953	2.9315	1.5424		2.0507	1.0947	2.8810	1.0961	2.7723	1.4290
C11	2.5923	3.5193	2.9609	2.7833	2.5607	2.7273	2.9315	3.4953	1.5424	2.0507		2.8810	1.0947	2.7723	1.0961	1.4290
H12	3.3862	3.5076	4.2912	3.7434	2.6665	2.5511	3.7345	2.7977	2.2478	1.0947	2.8810		3.4631	1.7836	3.7591	2.1043
H13	3.3862	4.2912	3.5076	3.7434	2.6665	2.5511	2.7977	3.7345	2.2478	2.8810	1.0947	3.4631		3.7591	1.7836	2.1043
H14	2.6886	2.9016	3.7415	2.5295	3.4278	3.7586	4.3169	3.6123	2.2326	1.0961	2.7723	1.7836	3.7591		3.1618	2.1031
H15	2.6886	3.7415	2.9016	2.5295	3.4278	3.7586	3.6123	4.3169	2.2326	2.7723	1.0961	3.7591	1.7836	3.1618		2.1031
O16	3.3209	4.0198	4.0198	3.3391	3.1638	3.0596	3.8866	3.8866	2.1422	1.4290	1.4290	2.1043	2.1043	2.1031	2.1031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.590	C1	C9	C10	115.986
C1	C9	C11	115.986	H2	C1	H3	107.686
H2	C1	H4	108.059	H2	C1	C9	110.821
H3	C1	H4	108.059	H3	C1	C9	110.821
H4	C1	C9	111.257	C5	C9	C10	113.665
C5	C9	C11	113.665	H6	C5	H7	108.122
H6	C5	H8	108.122	H6	C5	C9	110.985
H7	C5	H8	107.901	H7	C5	C9	110.796
H8	C5	C9	110.796	C9	C10	H12	115.903
C9	C10	H14	114.533	C9	C10	O16	92.180
C9	C11	H13	115.903	C9	C11	H15	114.533
C9	C11	O16	92.180	C10	C9	C11	83.330
C10	O16	C11	91.699	H12	C10	H14	109.005
H12	C10	O16	112.307	H13	C11	H15	109.005
H13	C11	O16	112.307	H14	C10	O16	112.113
H15	C11	O16	112.113

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.300
2	H	0.095
3	H	0.095
4	H	0.097
5	C	-0.308
6	H	0.104
7	H	0.093
8	H	0.093
9	C	-0.006
10	C	0.052
11	C	0.052
12	H	0.059
13	H	0.059
14	H	0.056
15	H	0.056
16	O	-0.297

	x	y	z	Total
	-0.324	1.884	0.000	1.911
CHELPG
AIM
ESP

	x	y	z
x	8.976	0.018	0.000
y	0.018	9.099	0.000
z	0.000	0.000	9.175

<r²>	157.550
(<r²>)^1/2	12.552

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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