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	hartrees
Energy at 0K	-271.640650
Energy at 298.15K	-271.652291
Nuclear repulsion energy	256.964610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	2996	30.35
2	A'	3129	2993	29.20
3	A'	3082	2949	85.70
4	A'	3052	2920	20.81
5	A'	3046	2914	25.74
6	A'	3032	2901	24.93
7	A'	1563	1495	1.58
8	A'	1530	1464	4.00
9	A'	1513	1448	3.81
10	A'	1445	1382	3.16
11	A'	1426	1365	8.07
12	A'	1398	1337	0.19
13	A'	1312	1255	0.66
14	A'	1284	1229	10.39
15	A'	1174	1123	0.67
16	A'	1042	997	5.81
17	A'	994	951	10.05
18	A'	970	928	4.32
19	A'	941	900	5.83
20	A'	852	815	8.48
21	A'	644	616	0.57
22	A'	402	384	0.10
23	A'	342	327	0.14
24	A'	74	71	4.98
25	A"	3124	2989	51.29
26	A"	3120	2985	1.83
27	A"	3081	2947	13.61
28	A"	3021	2890	124.26
29	A"	1543	1476	10.18
30	A"	1526	1460	1.79
31	A"	1513	1447	0.11
32	A"	1315	1258	2.52
33	A"	1238	1185	0.35
34	A"	1169	1118	0.08
35	A"	1069	1023	0.00
36	A"	1066	1020	87.20
37	A"	947	906	0.02
38	A"	898	859	3.67
39	A"	390	373	0.60
40	A"	311	297	0.17
41	A"	276	264	0.01
42	A"	225	215	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.115	1.440	0.000
H2	-1.051	2.086	0.884
H3	-1.051	2.086	-0.884
H4	-2.103	0.966	0.000
C5	1.380	1.053	0.000
H6	2.172	0.295	0.000
H7	1.517	1.685	-0.886
H8	1.517	1.685	0.886
C9	0.000	0.403	0.000
C10	-0.129	-0.746	1.027
C11	-0.129	-0.746	-1.027
H12	0.673	-0.833	1.772
H13	0.673	-0.833	-1.772
H14	-1.101	-0.789	1.540
H15	-1.101	-0.789	-1.540
O16	-0.023	-1.747	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0971	1.0971	1.0961	2.5241	3.4797	2.7874	2.7874	1.5223	2.6085	2.6085	3.3913	3.3913	2.7089	2.7089	3.3688
H2	1.0971		1.7690	1.7724	2.7856	3.7915	3.1451	2.5994	2.1726	2.9818	3.5389	3.5046	4.3070	2.9486	3.7608	4.0660
H3	1.0971	1.7690		1.7724	2.7856	3.7915	2.5994	3.1451	2.1726	3.5389	2.9818	4.3070	3.5046	3.7608	2.9486	4.0660
H4	1.0961	1.7724	1.7724		3.4839	4.3269	3.7955	3.7955	2.1771	2.8077	2.8077	3.7527	3.7527	2.5408	2.5408	3.4188
C5	2.5241	2.7856	2.7856	3.4839		1.0960	1.0970	1.0970	1.5255	2.5630	2.5630	2.6830	2.6830	3.4524	3.4524	3.1327
H6	3.4797	3.7915	3.7915	4.3269	1.0960		1.7736	1.7736	2.1743	2.7262	2.7262	2.5806	2.5806	3.7758	3.7758	2.9987
H7	2.7874	3.1451	2.5994	3.7955	1.0970	1.7736		1.7721	2.1751	3.5043	2.9395	3.7577	2.8001	4.3428	3.6608	3.8655
H8	2.7874	2.5994	3.1451	3.7955	1.0970	1.7736	1.7721		2.1751	2.9395	3.5043	2.8001	3.7577	3.6608	4.3428	3.8655
C9	1.5223	2.1726	2.1726	2.1771	1.5255	2.1743	2.1751	2.1751		1.5463	1.5463	2.2627	2.2627	2.2369	2.2369	2.1504
C10	2.6085	2.9818	3.5389	2.8077	2.5630	2.7262	3.5043	2.9395	1.5463		2.0537	1.0979	2.9125	1.1000	2.7452	1.4381
C11	2.6085	3.5389	2.9818	2.8077	2.5630	2.7262	2.9395	3.5043	1.5463	2.0537		2.9125	1.0979	2.7452	1.1000	1.4381
H12	3.3913	3.5046	4.3070	3.7527	2.6830	2.5806	3.7577	2.8001	2.2627	1.0979	2.9125		3.5435	1.7894	3.7573	2.1118
H13	3.3913	4.3070	3.5046	3.7527	2.6830	2.5806	2.8001	3.7577	2.2627	2.9125	1.0979	3.5435		3.7573	1.7894	2.1118
H14	2.7089	2.9486	3.7608	2.5408	3.4524	3.7758	4.3428	3.6608	2.2369	1.1000	2.7452	1.7894	3.7573		3.0804	2.1101
H15	2.7089	3.7608	2.9486	2.5408	3.4524	3.7758	3.6608	4.3428	2.2369	2.7452	1.1000	3.7573	1.7894	3.0804		2.1101
O16	3.3688	4.0660	4.0660	3.4188	3.1327	2.9987	3.8655	3.8655	2.1504	1.4381	1.4381	2.1118	2.1118	2.1101	2.1101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.824	C1	C9	C10	116.428
C1	C9	C11	116.428	H2	C1	H3	107.457
H2	C1	H4	107.835	H2	C1	C9	111.038
H3	C1	H4	107.835	H3	C1	C9	111.038
H4	C1	C9	111.463	C5	C9	C10	113.096
C5	C9	C11	113.096	H6	C5	H7	107.949
H6	C5	H8	107.949	H6	C5	C9	111.012
H7	C5	H8	107.749	H7	C5	C9	111.019
H8	C5	C9	111.019	C9	C10	H12	116.655
C9	C10	H14	114.346	C9	C10	O16	92.126
C9	C11	H13	116.655	C9	C11	H15	114.346
C9	C11	O16	92.126	C10	C9	C11	83.217
C10	O16	C11	91.127	H12	C10	H14	109.004
H12	C10	O16	112.061	H13	C11	H15	109.004
H13	C11	O16	112.061	H14	C10	O16	111.787
H15	C11	O16	111.787

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.525	-0.539
2	H	0.170	0.136
3	H	0.170	0.136
4	H	0.171	0.134
5	C	-0.524	-0.433
6	H	0.179	0.118
7	H	0.168	0.109
8	H	0.168	0.109
9	C	-0.007	0.310
10	C	-0.042	0.075
11	C	-0.042	0.075
12	H	0.157	0.041
13	H	0.157	0.041
14	H	0.150	0.038
15	H	0.150	0.038
16	O	-0.500	-0.388

	x	y	z	Total
	-0.082	2.036	0.000	2.038
CHELPG
AIM
ESP	-0.076	2.063	0.000	2.064

<r²>	158.502
(<r²>)^1/2	12.590

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

using model chemistry: B3PW91/6-31G*

States and conformations

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