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	hartrees
Energy at 0K	-271.654107
Energy at 298.15K	-271.665790
Nuclear repulsion energy	256.863296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3016	24.80
2	A'	3122	3013	24.99
3	A'	3063	2956	78.48
4	A'	3035	2929	22.16
5	A'	3030	2924	25.78
6	A'	3007	2901	30.85
7	A'	1508	1455	1.68
8	A'	1476	1425	4.02
9	A'	1457	1406	3.09
10	A'	1400	1351	2.91
11	A'	1386	1338	7.04
12	A'	1372	1324	0.88
13	A'	1294	1249	0.90
14	A'	1267	1223	11.73
15	A'	1156	1116	1.10
16	A'	1034	998	8.32
17	A'	988	954	8.82
18	A'	951	918	2.22
19	A'	933	901	7.78
20	A'	854	824	8.36
21	A'	647	624	0.64
22	A'	405	391	0.10
23	A'	342	330	0.11
24	A'	85	82	4.56
25	A"	3115	3006	41.41
26	A"	3110	3002	5.07
27	A"	3062	2955	16.88
28	A"	2995	2890	122.04
29	A"	1487	1435	7.71
30	A"	1471	1420	3.56
31	A"	1455	1404	0.13
32	A"	1291	1246	1.47
33	A"	1215	1173	0.50
34	A"	1150	1109	0.05
35	A"	1062	1025	84.13
36	A"	1044	1008	0.11
37	A"	927	894	0.13
38	A"	888	857	3.67
39	A"	392	378	0.55
40	A"	312	301	0.20
41	A"	278	268	0.01
42	A"	224	216	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.089	1.464	0.000
H2	-1.010	2.113	0.889
H3	-1.010	2.113	-0.889
H4	-2.094	1.014	0.000
C5	1.395	1.019	0.000
H6	2.172	0.239	0.000
H7	1.549	1.651	-0.890
H8	1.549	1.651	0.890
C9	0.000	0.404	0.000
C10	-0.147	-0.744	1.026
C11	-0.147	-0.744	-1.026
H12	0.647	-0.835	1.788
H13	0.647	-0.835	-1.788
H14	-1.132	-0.781	1.530
H15	-1.132	-0.781	-1.530
O16	-0.033	-1.743	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.1028	1.1028	1.1013	2.5230	3.4831	2.7899	2.7899	1.5200	2.6113	2.6113	3.3909	3.3909	2.7173	2.7173	3.3766
H2	1.1028		1.7772	1.7806	2.7873	3.7982	3.1505	2.6002	2.1753	2.9880	3.5463	3.4995	4.3131	2.9664	3.7733	4.0757
H3	1.1028	1.7772		1.7806	2.7873	3.7982	2.6002	3.1505	2.1753	3.5463	2.9880	4.3131	3.4995	3.7733	2.9664	4.0757
H4	1.1013	1.7806	1.7806		3.4885	4.3354	3.8034	3.8034	2.1809	2.8172	2.8172	3.7590	3.7590	2.5472	2.5472	3.4421
C5	2.5230	2.7873	2.7873	3.4885		1.1013	1.1026	1.1026	1.5248	2.5575	2.5575	2.6825	2.6825	3.4591	3.4591	3.1095
H6	3.4831	3.7982	3.7982	4.3354	1.1013		1.7820	1.7820	2.1781	2.7196	2.7196	2.5838	2.5838	3.7808	3.7808	2.9646
H7	2.7899	3.1505	2.6002	3.8034	1.1026	1.7820		1.7805	2.1791	3.5054	2.9382	3.7643	2.7931	4.3541	3.6756	3.8491
H8	2.7899	2.6002	3.1505	3.8034	1.1026	1.7820	1.7805		2.1791	2.9382	3.5054	2.7931	3.7643	3.6756	4.3541	3.8491
C9	1.5200	2.1753	2.1753	2.1809	1.5248	2.1781	2.1791	2.1791		1.5468	1.5468	2.2696	2.2696	2.2415	2.2415	2.1467
C10	2.6113	2.9880	3.5463	2.8172	2.5575	2.7196	3.5054	2.9382	1.5468		2.0528	1.1042	2.9260	1.1068	2.7398	1.4365
C11	2.6113	3.5463	2.9880	2.8172	2.5575	2.7196	2.9382	3.5054	1.5468	2.0528		2.9260	1.1042	2.7398	1.1068	1.4365
H12	3.3909	3.4995	4.3131	3.7590	2.6825	2.5838	3.7643	2.7931	2.2696	1.1042	2.9260		3.5767	1.7985	3.7655	2.1178
H13	3.3909	4.3131	3.4995	3.7590	2.6825	2.5838	2.7931	3.7643	2.2696	2.9260	1.1042	3.5767		3.7655	1.7985	2.1178
H14	2.7173	2.9664	3.7733	2.5472	3.4591	3.7808	4.3541	3.6756	2.2415	1.1068	2.7398	1.7985	3.7655		3.0600	2.1152
H15	2.7173	3.7733	2.9664	2.5472	3.4591	3.7808	3.6756	4.3541	2.2415	2.7398	1.1068	3.7655	1.7985	3.0600		2.1152
O16	3.3766	4.0757	4.0757	3.4421	3.1095	2.9646	3.8491	3.8491	2.1467	1.4365	1.4365	2.1178	2.1178	2.1152	2.1152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.914	C1	C9	C10	116.743
C1	C9	C11	116.743	H2	C1	H3	107.361
H2	C1	H4	107.775	H2	C1	C9	111.066
H3	C1	H4	107.775	H3	C1	C9	111.066
H4	C1	C9	111.609	C5	C9	C10	112.739
C5	C9	C11	112.739	H6	C5	H7	107.917
H6	C5	H8	107.917	H6	C5	C9	111.049
H7	C5	H8	107.697	H7	C5	C9	111.055
H8	C5	C9	111.055	C9	C10	H12	116.780
C9	C10	H14	114.252	C9	C10	O16	91.960
C9	C11	H13	116.780	C9	C11	H15	114.252
C9	C11	O16	91.960	C10	C9	C11	83.144
C10	O16	C11	91.207	H12	C10	H14	108.862
H12	C10	O16	112.272	H13	C11	H15	108.862
H13	C11	O16	112.272	H14	C10	O16	111.883
H15	C11	O16	111.883

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

using model chemistry: B3PW91/cc-pVDZ

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	0.007
2	H	0.042
3	H	0.042
4	H	0.039
5	C	0.004
6	H	0.045
7	H	0.041
8	H	0.041
9	C	-0.488
10	C	0.247
11	C	0.247
12	H	0.025
13	H	0.025
14	H	0.018
15	H	0.018
16	O	-0.351

	x	y	z	Total
	-0.086	1.883	0.000	1.885
CHELPG
AIM
ESP

<r²>	158.622
(<r²>)^1/2	12.595

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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