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	hartrees
Energy at 0K	-271.697455
Energy at 298.15K	-271.709127
Nuclear repulsion energy	257.247984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3108	2992	38.42
2	A'	3105	2989	36.36
3	A'	3065	2951	91.96
4	A'	3033	2920	24.15
5	A'	3026	2913	28.01
6	A'	3017	2904	22.22
7	A'	1548	1491	1.72
8	A'	1518	1461	5.74
9	A'	1501	1445	4.74
10	A'	1432	1378	4.70
11	A'	1413	1361	11.83
12	A'	1391	1340	0.20
13	A'	1306	1257	0.54
14	A'	1277	1229	9.12
15	A'	1175	1131	0.95
16	A'	1036	997	7.34
17	A'	988	951	12.25
18	A'	967	931	4.22
19	A'	939	904	5.20
20	A'	857	825	9.82
21	A'	645	621	0.59
22	A'	407	392	0.08
23	A'	343	331	0.12
24	A'	64	62	5.10
25	A"	3099	2983	66.41
26	A"	3094	2979	0.04
27	A"	3064	2950	11.18
28	A"	3007	2895	143.30
29	A"	1531	1474	8.77
30	A"	1515	1459	5.27
31	A"	1500	1444	0.04
32	A"	1315	1266	2.21
33	A"	1228	1183	0.14
34	A"	1171	1127	0.10
35	A"	1064	1024	0.10
36	A"	1056	1017	85.76
37	A"	943	908	0.01
38	A"	893	860	3.88
39	A"	392	377	0.72
40	A"	315	304	0.13
41	A"	279	269	0.03
42	A"	229	220	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.132	1.416	0.000
H2	-1.083	2.063	0.883
H3	-1.083	2.063	-0.883
H4	-2.110	0.926	0.000
C5	1.365	1.077	0.000
H6	2.171	0.337	0.000
H7	1.492	1.711	-0.884
H8	1.492	1.711	0.884
C9	0.000	0.402	0.000
C10	-0.112	-0.746	1.028
C11	-0.112	-0.746	-1.028
H12	0.706	-0.833	1.752
H13	0.706	-0.833	-1.752
H14	-1.072	-0.793	1.559
H15	-1.072	-0.793	-1.559
O16	-0.025	-1.747	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0953	1.0953	1.0941	2.5194	3.4745	2.7844	2.7844	1.5191	2.6022	2.6022	3.3922	3.3922	2.7045	2.7045	3.3505
H2	1.0953		1.7652	1.7679	2.7825	3.7875	3.1426	2.5990	2.1699	2.9757	3.5331	3.5135	4.3047	2.9352	3.7573	4.0508
H3	1.0953	1.7652		1.7679	2.7825	3.7875	2.5990	3.1426	2.1699	3.5331	2.9757	4.3047	3.5135	3.7573	2.9352	4.0508
H4	1.0941	1.7679	1.7679		3.4781	4.3215	3.7912	3.7912	2.1740	2.8010	2.8010	3.7546	3.7546	2.5424	2.5424	3.3897
C5	2.5194	2.7825	2.7825	3.4781		1.0941	1.0953	1.0953	1.5224	2.5614	2.5614	2.6746	2.6746	3.4447	3.4447	3.1472
H6	3.4745	3.7875	3.7875	4.3215	1.0941		1.7689	1.7689	2.1722	2.7283	2.7283	2.5668	2.5668	3.7719	3.7719	3.0279
H7	2.7844	3.1426	2.5990	3.7912	1.0953	1.7689		1.7681	2.1726	3.5022	2.9379	3.7472	2.8009	4.3374	3.6472	3.8780
H8	2.7844	2.5990	3.1426	3.7912	1.0953	1.7689	1.7681		2.1726	2.9379	3.5022	2.8009	3.7472	3.6472	4.3374	3.8780
C9	1.5191	2.1699	2.1699	2.1740	1.5224	2.1722	2.1726	2.1726		1.5454	1.5454	2.2575	2.2575	2.2380	2.2380	2.1492
C10	2.6022	2.9757	3.5331	2.8010	2.5614	2.7283	3.5022	2.9379	1.5454		2.0554	1.0963	2.8992	1.0981	2.7591	1.4368
C11	2.6022	3.5331	2.9757	2.8010	2.5614	2.7283	2.9379	3.5022	1.5454	2.0554		2.8992	1.0963	2.7591	1.0981	1.4368
H12	3.3922	3.5135	4.3047	3.7546	2.6746	2.5668	3.7472	2.8009	2.2575	1.0963	2.8992		3.5047	1.7891	3.7584	2.1071
H13	3.3922	4.3047	3.5135	3.7546	2.6746	2.5668	2.8009	3.7472	2.2575	2.8992	1.0963	3.5047		3.7584	1.7891	2.1071
H14	2.7045	2.9352	3.7573	2.5424	3.4447	3.7719	4.3374	3.6472	2.2380	1.0981	2.7591	1.7891	3.7584		3.1171	2.1055
H15	2.7045	3.7573	2.9352	2.5424	3.4447	3.7719	3.6472	4.3374	2.2380	2.7591	1.0981	3.7584	1.7891	3.1171		2.1055
O16	3.3505	4.0508	4.0508	3.3897	3.1472	3.0279	3.8780	3.8780	2.1492	1.4368	1.4368	2.1071	2.1071	2.1055	2.1055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.855	C1	C9	C10	116.230
C1	C9	C11	116.230	H2	C1	H3	107.375
H2	C1	H4	107.703	H2	C1	C9	111.153
H3	C1	H4	107.703	H3	C1	C9	111.153
H4	C1	C9	111.558	C5	C9	C10	113.218
C5	C9	C11	113.218	H6	C5	H7	107.790
H6	C5	H8	107.790	H6	C5	C9	111.183
H7	C5	H8	107.631	H7	C5	C9	111.140
H8	C5	C9	111.140	C9	C10	H12	116.396
C9	C10	H14	114.631	C9	C10	O16	92.150
C9	C11	H13	116.396	C9	C11	H15	114.631
C9	C11	O16	92.150	C10	C9	C11	83.365
C10	O16	C11	91.330	H12	C10	H14	109.231
H12	C10	O16	111.874	H13	C11	H15	109.231
H13	C11	O16	111.874	H14	C10	O16	111.626
H15	C11	O16	111.626

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

using model chemistry: B3PW91/6-311G*

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	-0.636
2	H	0.223
3	H	0.223
4	H	0.222
5	C	-0.640
6	H	0.230
7	H	0.222
8	H	0.222
9	C	-0.237
10	C	-0.139
11	C	-0.139
12	H	0.201
13	H	0.201
14	H	0.195
15	H	0.195
16	O	-0.344

	x	y	z	Total
	-0.072	2.009	0.000	2.010
CHELPG
AIM
ESP

<r²>	158.555
(<r²>)^1/2	12.592

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

using model chemistry: B3PW91/6-311G*

States and conformations

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