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	hartrees
Energy at 0K	-48.791798
Energy at 298.15K	-48.803741
Nuclear repulsion energy	142.269778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3323	2995	176.75
2	A'	3283	2959	94.75
3	A'	3277	2954	25.49
4	A'	3264	2942	0.00
5	A'	3199	2883	45.31
6	A'	3193	2878	53.68
7	A'	1673	1508	1.59
8	A'	1639	1477	6.44
9	A'	1625	1464	4.71
10	A'	1570	1415	4.52
11	A'	1555	1402	7.54
12	A'	1509	1360	0.71
13	A'	1421	1281	1.23
14	A'	1385	1248	8.31
15	A'	1234	1113	2.36
16	A'	1100	991	1.43
17	A'	1063	958	2.33
18	A'	1031	930	24.19
19	A'	1008	909	0.26
20	A'	913	823	23.51
21	A'	679	612	0.30
22	A'	434	391	0.38
23	A'	364	328	0.11
24	A'	58	52	14.69
25	A"	3318	2991	0.00
26	A"	3279	2956	149.45
27	A"	3270	2947	0.00
28	A"	3252	2931	172.85
29	A"	1657	1494	2.73
30	A"	1639	1478	11.09
31	A"	1628	1467	0.00
32	A"	1425	1285	3.84
33	A"	1350	1217	2.22
34	A"	1228	1107	0.00
35	A"	1162	1047	0.00
36	A"	1099	991	86.43
37	A"	1025	924	0.00
38	A"	961	866	2.91
39	A"	420	379	2.09
40	A"	334	301	0.00
41	A"	273	246	0.19
42	A"	237	214	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.271	1.248	0.000
H2	-1.301	1.891	0.882
H3	-1.301	1.891	-0.882
H4	-2.172	0.635	0.000
C5	1.270	1.249	0.000
H6	2.172	0.637	0.000
H7	1.299	1.892	-0.882
H8	1.299	1.892	0.882
C9	0.000	0.378	0.000
C10	0.000	-0.774	1.059
C11	0.000	-0.774	-1.059
H12	0.890	-0.851	1.679
H13	0.890	-0.851	-1.679
H14	-0.888	-0.851	1.679
H15	-0.888	-0.851	-1.679
O16	0.000	-1.790	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0915	1.0915	1.0900	2.5412	3.4966	2.7924	2.7924	1.5406	2.6132	2.6132	3.4484	3.4484	2.7153	2.7153	3.2934
H2	1.0915		1.7638	1.7648	2.7925	3.7956	3.1415	2.5997	2.1814	2.9708	3.5443	3.5981	4.3437	2.8847	3.7744	4.0021
H3	1.0915	1.7638		1.7648	2.7925	3.7956	2.5997	3.1415	2.1814	3.5443	2.9708	4.3437	3.5981	3.7744	2.8847	4.0021
H4	1.0900	1.7648	1.7648		3.4966	4.3436	3.7956	3.7956	2.1871	2.7975	2.7975	3.7943	3.7943	2.5836	2.5836	3.2552
C5	2.5412	2.7925	2.7925	3.4966		1.0900	1.0915	1.0915	1.5406	2.6133	2.6133	2.7154	2.7154	3.4481	3.4481	3.2941
H6	3.4966	3.7956	3.7956	4.3436	1.0900		1.7648	1.7648	2.1871	2.7977	2.7977	2.5834	2.5834	3.7941	3.7941	3.2565
H7	2.7924	3.1415	2.5997	3.7956	1.0915	1.7648		1.7638	2.1814	3.5444	2.9709	3.7744	2.8852	4.3436	3.5975	4.0027
H8	2.7924	2.5997	3.1415	3.7956	1.0915	1.7648	1.7638		2.1814	2.9709	3.5444	2.8852	3.7744	3.5975	4.3436	4.0027
C9	1.5406	2.1814	2.1814	2.1871	1.5406	2.1871	2.1814	2.1814		1.5649	1.5649	2.2623	2.2623	2.2624	2.2624	2.1677
C10	2.6132	2.9708	3.5443	2.7975	2.6133	2.7977	3.5444	2.9709	1.5649		2.1186	1.0863	2.8798	1.0863	2.8803	1.4677
C11	2.6132	3.5443	2.9708	2.7975	2.6133	2.7977	2.9709	3.5444	1.5649	2.1186		2.8798	1.0863	2.8803	1.0863	1.4677
H12	3.4484	3.5981	4.3437	3.7943	2.7154	2.5834	3.7744	2.8852	2.2623	1.0863	2.8798		3.3574	1.7777	3.7996	2.1193
H13	3.4484	4.3437	3.5981	3.7943	2.7154	2.5834	2.8852	3.7744	2.2623	2.8798	1.0863	3.3574		3.7996	1.7777	2.1193
H14	2.7153	2.8847	3.7744	2.5836	3.4481	3.7941	4.3436	3.5975	2.2624	1.0863	2.8803	1.7777	3.7996		3.3589	2.1194
H15	2.7153	3.7744	2.8847	2.5836	3.4481	3.7941	3.5975	4.3436	2.2624	2.8803	1.0863	3.7996	1.7777	3.3589		2.1194
O16	3.2934	4.0021	4.0021	3.2552	3.2941	3.2565	4.0027	4.0027	2.1677	1.4677	1.4677	2.1193	2.1193	2.1194	2.1194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.129	C1	C9	C10	114.592
C1	C9	C11	114.592	H2	C1	H3	107.795
H2	C1	H4	107.998	H2	C1	C9	110.790
H3	C1	H4	107.998	H3	C1	C9	110.790
H4	C1	C9	111.332	C5	C9	C10	114.600
C5	C9	C11	114.600	H6	C5	H7	107.998
H6	C5	H8	107.998	H6	C5	C9	111.333
H7	C5	H8	107.795	H7	C5	C9	110.789
H8	C5	C9	110.789	C9	C10	H12	115.979
C9	C10	H14	115.983	C9	C10	O16	91.196
C9	C11	H13	115.979	C9	C11	H15	115.983
C9	C11	O16	91.196	C10	C9	C11	85.208
C10	O16	C11	92.400	H12	C10	H14	109.818
H12	C10	O16	111.285	H13	C11	H15	109.818
H13	C11	O16	111.285	H14	C10	O16	111.287
H15	C11	O16	111.287

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

using model chemistry: HF/CEP-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
1	C	-0.360
2	H	0.109
3	H	0.109
4	H	0.135
5	C	-0.360
6	H	0.135
7	H	0.109
8	H	0.109
9	C	0.277
10	C	-0.184
11	C	-0.184
12	H	0.131
13	H	0.131
14	H	0.131
15	H	0.131
16	O	-0.416

	x	y	z	Total
	0.001	3.123	0.000	3.123
CHELPG
AIM
ESP

	x	y	z
x	7.101	-0.000	0.000
y	-0.000	7.485	0.000
z	0.000	0.000	7.694

<r²>	135.715
(<r²>)^1/2	11.650

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

using model chemistry: HF/CEP-31G

States and conformations

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