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	hartrees
Energy at 0K	-271.391078
Energy at 298.15K	-271.402533
Nuclear repulsion energy	255.255528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3050	3033	27.41
2	A'	3049	3031	20.36
3	A'	2970	2952	88.11
4	A'	2963	2946	30.34
5	A'	2958	2941	15.38
6	A'	2918	2901	32.87
7	A'	1457	1449	1.49
8	A'	1427	1419	3.81
9	A'	1408	1400	2.56
10	A'	1353	1345	2.23
11	A'	1337	1330	6.51
12	A'	1323	1315	0.68
13	A'	1253	1245	1.02
14	A'	1223	1216	10.81
15	A'	1107	1100	0.41
16	A'	994	988	4.20
17	A'	950	945	8.24
18	A'	920	915	1.63
19	A'	905	900	7.12
20	A'	828	823	8.03
21	A'	628	624	0.80
22	A'	400	398	0.20
23	A'	331	329	0.12
24	A'	64	64	3.51
25	A"	3041	3023	44.75
26	A"	3037	3020	0.00
27	A"	2969	2951	17.83
28	A"	2904	2888	132.15
29	A"	1437	1428	8.66
30	A"	1421	1413	2.20
31	A"	1404	1396	0.07
32	A"	1246	1239	2.03
33	A"	1172	1165	0.43
34	A"	1110	1104	0.06
35	A"	1012	1006	9.55
36	A"	1010	1004	69.93
37	A"	898	893	0.05
38	A"	864	859	4.32
39	A"	380	378	0.56
40	A"	304	303	0.15
41	A"	262	261	0.02
42	A"	212	211	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.271	1.313	0.000
H2	-1.280	1.971	0.894
H3	-1.280	1.971	-0.894
H4	-2.213	0.728	0.000
C5	1.259	1.202	0.000
H6	2.138	0.526	0.000
H7	1.328	1.853	-0.897
H8	1.328	1.853	0.897
C9	-0.046	0.403	0.000
C10	-0.046	-0.757	1.034
C11	-0.046	-0.757	-1.034
H12	0.772	-0.752	1.789
H13	0.772	-0.752	-1.789
H14	-1.020	-0.906	1.558
H15	-1.020	-0.906	-1.558
O16	0.172	-1.751	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.1104	1.1104	1.1089	2.5327	3.4995	2.8022	2.8022	1.5261	2.6185	2.6185	3.4115	3.4115	2.7231	2.7231	3.3877
H2	1.1104		1.7889	1.7934	2.7995	3.8174	3.1660	2.6106	2.1863	2.9975	3.5615	3.5245	4.3386	2.9641	3.7894	4.0946
H3	1.1104	1.7889		1.7934	2.7995	3.8174	2.6106	3.1660	2.1863	3.5615	2.9975	4.3386	3.5245	3.7894	2.9641	4.0946
H4	1.1089	1.7934	1.7934		3.5044	4.3565	3.8224	3.8224	2.1915	2.8235	2.8235	3.7817	3.7817	2.5538	2.5538	3.4410
C5	2.5327	2.7995	2.7995	3.5044		1.1090	1.1103	1.1103	1.5298	2.5708	2.5708	2.6933	2.6933	3.4732	3.4732	3.1466
H6	3.4995	3.8174	3.8174	4.3565	1.1090		1.7946	1.7946	2.1880	2.7365	2.7365	2.5888	2.5888	3.8020	3.8020	3.0088
H7	2.8022	3.1660	2.6106	3.8224	1.1103	1.7946		1.7932	2.1894	3.5253	2.9529	3.7824	2.8088	4.3761	3.6828	3.8897
H8	2.8022	2.6106	3.1660	3.8224	1.1103	1.7946	1.7932		2.1894	2.9529	3.5253	2.8088	3.7824	3.6828	4.3761	3.8897
C9	1.5261	2.1863	2.1863	2.1915	1.5298	2.1880	2.1894	2.1894		1.5543	1.5543	2.2812	2.2812	2.2562	2.2562	2.1658
C10	2.6185	2.9975	3.5615	2.8235	2.5708	2.7365	3.5253	2.9529	1.5543		2.0676	1.1132	2.9391	1.1160	2.7727	1.4508
C11	2.6185	3.5615	2.9975	2.8235	2.5708	2.7365	2.9529	3.5253	1.5543	2.0676		2.9391	1.1132	2.7727	1.1160	1.4508
H12	3.4115	3.5245	4.3386	3.7817	2.6933	2.5888	3.7824	2.8088	2.2812	1.1132	2.9391		3.5783	1.8132	3.7996	2.1354
H13	3.4115	4.3386	3.5245	3.7817	2.6933	2.5888	2.8088	3.7824	2.2812	2.9391	1.1132	3.5783		3.7996	1.8132	2.1354
H14	2.7231	2.9641	3.7894	2.5538	3.4732	3.8020	4.3761	3.6828	2.2562	1.1160	2.7727	1.8132	3.7996		3.1158	2.1363
H15	2.7231	3.7894	2.9641	2.5538	3.4732	3.8020	3.6828	4.3761	2.2562	2.7727	1.1160	3.7996	1.8132	3.1158		2.1363
O16	3.3877	4.0946	4.0946	3.4410	3.1466	3.0088	3.8897	3.8897	2.1658	1.4508	1.4508	2.1354	2.1354	2.1363	2.1363

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.947	C1	C9	C10	116.434
C1	C9	C11	116.434	H2	C1	H3	107.328
H2	C1	H4	107.821	H2	C1	C9	111.062
H3	C1	H4	107.821	H3	C1	C9	111.062
H4	C1	C9	111.563	C5	C9	C10	112.934
C5	C9	C11	112.934	H6	C5	H7	107.927
H6	C5	H8	107.927	H6	C5	C9	111.021
H7	C5	H8	107.715	H7	C5	C9	111.052
H8	C5	C9	111.052	C9	C10	H12	116.585
C9	C10	H14	114.329	C9	C10	O16	92.161
C9	C11	H13	116.585	C9	C11	H15	114.329
C9	C11	O16	92.161	C10	C9	C11	83.388
C10	O16	C11	90.889	H12	C10	H14	108.852
H12	C10	O16	112.105	H13	C11	H15	108.852
H13	C11	O16	112.105	H14	C10	O16	112.006
H15	C11	O16	112.006

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

using model chemistry: PBEPBE/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	0.025
2	H	0.031
3	H	0.031
4	H	0.028
5	C	0.025
6	H	0.033
7	H	0.030
8	H	0.030
9	C	-0.435
10	C	0.238
11	C	0.238
12	H	0.012
13	H	0.012
14	H	0.006
15	H	0.006
16	O	-0.308

	x	y	z	Total
	-0.259	1.753	0.000	1.772
CHELPG
AIM
ESP

	x	y	z
x	8.786	0.027	0.000
y	0.027	8.653	0.000
z	0.000	0.000	9.035

<r²>	160.403
(<r²>)^1/2	12.665

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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