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	hartrees
Energy at 0K	-271.850059
Energy at 298.15K	-271.861617
HF Energy	-271.850059
Nuclear repulsion energy	256.744670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	2975	35.70
2	A'	3089	2973	31.09
3	A'	3052	2938	80.01
4	A'	3025	2912	21.72
5	A'	3018	2905	21.96
6	A'	3012	2899	10.65
7	A'	1537	1480	2.26
8	A'	1505	1449	4.23
9	A'	1490	1435	3.30
10	A'	1427	1374	2.98
11	A'	1408	1355	8.11
12	A'	1378	1326	0.03
13	A'	1294	1246	1.26
14	A'	1263	1216	7.89
15	A'	1161	1118	0.62
16	A'	1019	981	5.32
17	A'	973	936	4.60
18	A'	961	925	12.12
19	A'	927	893	2.30
20	A'	847	815	13.41
21	A'	639	615	0.55
22	A'	413	397	0.01
23	A'	343	330	0.09
24	A'	46	44	5.66
25	A"	3081	2966	57.11
26	A"	3076	2961	0.08
27	A"	3051	2937	4.18
28	A"	3004	2891	137.14
29	A"	1518	1462	3.80
30	A"	1503	1447	7.02
31	A"	1486	1431	0.00
32	A"	1315	1266	0.73
33	A"	1220	1174	0.13
34	A"	1161	1118	0.04
35	A"	1063	1023	0.01
36	A"	1025	987	84.51
37	A"	942	906	0.02
38	A"	882	849	2.89
39	A"	391	376	0.91
40	A"	313	301	0.05
41	A"	250	240	0.08
42	A"	213	205	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.267	1.294	0.000
H2	-1.281	1.940	0.881
H3	-1.281	1.940	-0.881
H4	-2.186	0.707	0.000
C5	1.256	1.214	0.000
H6	2.133	0.564	0.000
H7	1.313	1.855	-0.882
H8	1.313	1.855	0.882
C9	-0.034	0.399	0.000
C10	-0.034	-0.752	1.035
C11	-0.034	-0.752	-1.035
H12	0.793	-0.769	1.749
H13	0.793	-0.769	-1.749
H14	-0.978	-0.887	1.573
H15	-0.978	-0.887	-1.573
O16	0.130	-1.747	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0925	1.0925	1.0910	2.5238	3.4768	2.7830	2.7830	1.5231	2.6031	2.6031	3.4000	3.4000	2.7049	2.7049	3.3466
H2	1.0925		1.7617	1.7651	2.7823	3.7848	3.1374	2.5952	2.1693	2.9708	3.5316	3.5211	4.3083	2.9267	3.7560	4.0451
H3	1.0925	1.7617		1.7651	2.7823	3.7848	2.5952	3.1374	2.1693	3.5316	2.9708	4.3083	3.5211	3.7560	2.9267	4.0451
H4	1.0910	1.7651	1.7651		3.4791	4.3212	3.7865	3.7865	2.1740	2.7984	2.7984	3.7571	3.7571	2.5450	2.5450	3.3744
C5	2.5238	2.7823	2.7823	3.4791		1.0911	1.0923	1.0923	1.5254	2.5684	2.5684	2.6840	2.6840	3.4460	3.4460	3.1676
H6	3.4768	3.7848	3.7848	4.3212	1.0911		1.7657	1.7657	2.1730	2.7380	2.7380	2.5750	2.5750	3.7754	3.7754	3.0583
H7	2.7830	3.1374	2.5952	3.7865	1.0923	1.7657		1.7643	2.1706	3.5050	2.9381	3.7524	2.8121	4.3351	3.6390	3.8928
H8	2.7830	2.5952	3.1374	3.7865	1.0923	1.7657	1.7643		2.1706	2.9381	3.5050	2.8121	3.7524	3.6390	4.3351	3.8928
C9	1.5231	2.1693	2.1693	2.1740	1.5254	2.1730	2.1706	2.1706		1.5479	1.5479	2.2604	2.2604	2.2404	2.2404	2.1527
C10	2.6031	2.9708	3.5316	2.7984	2.5684	2.7380	3.5050	2.9381	1.5479		2.0702	1.0930	2.9046	1.0945	2.7768	1.4454
C11	2.6031	3.5316	2.9708	2.7984	2.5684	2.7380	2.9381	3.5050	1.5479	2.0702		2.9046	1.0930	2.7768	1.0945	1.4454
H12	3.4000	3.5211	4.3083	3.7571	2.6840	2.5750	3.7524	2.8121	2.2604	1.0930	2.9046		3.4984	1.7835	3.7665	2.1111
H13	3.4000	4.3083	3.5211	3.7571	2.6840	2.5750	2.8121	3.7524	2.2604	2.9046	1.0930	3.4984		3.7665	1.7835	2.1111
H14	2.7049	2.9267	3.7560	2.5450	3.4460	3.7754	4.3351	3.6390	2.2404	1.0945	2.7768	1.7835	3.7665		3.1459	2.1070
H15	2.7049	3.7560	2.9267	2.5450	3.4460	3.7754	3.6390	4.3351	2.2404	2.7768	1.0945	3.7665	1.7835	3.1459		2.1070
O16	3.3466	4.0451	4.0451	3.3744	3.1676	3.0583	3.8928	3.8928	2.1527	1.4454	1.4454	2.1111	2.1111	2.1070	2.1070

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.759	C1	C9	C10	115.906
C1	C9	C11	115.906	H2	C1	H3	107.476
H2	C1	H4	107.873	H2	C1	C9	110.994
H3	C1	H4	107.873	H3	C1	C9	110.994
H4	C1	C9	111.462	C5	C9	C10	113.379
C5	C9	C11	113.379	H6	C5	H7	107.935
H6	C5	H8	107.935	H6	C5	C9	111.213
H7	C5	H8	107.723	H7	C5	C9	110.944
H8	C5	C9	110.944	C9	C10	H12	116.664
C9	C10	H14	114.877	C9	C10	O16	91.905
C9	C11	H13	116.664	C9	C11	H15	114.877
C9	C11	O16	91.905	C10	C9	C11	83.932
C10	O16	C11	91.470	H12	C10	H14	109.238
H12	C10	O16	111.788	H13	C11	H15	109.238
H13	C11	O16	111.788	H14	C10	O16	111.359
H15	C11	O16	111.359

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.268
2	H	0.078
3	H	0.078
4	H	0.084
5	C	-0.281
6	H	0.092
7	H	0.078
8	H	0.078
9	C	0.123
10	C	0.026
11	C	0.026
12	H	0.059
13	H	0.059
14	H	0.056
15	H	0.056
16	O	-0.344

	x	y	z	Total
	-0.167	2.019	0.000	2.026
CHELPG
AIM
ESP

	x	y	z
x	9.171	0.003	0.000
y	0.003	9.395	0.000
z	0.000	0.000	9.410

<r²>	159.402
(<r²>)^1/2	12.625

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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