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	hartrees
Energy at 0K	-48.919136
Energy at 298.15K	-48.930976
Nuclear repulsion energy	143.367214

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	2948	196.89
2	A'	3279	2945	82.14
3	A'	3271	2937	12.38
4	A'	3237	2907	0.91
5	A'	3208	2881	42.36
6	A'	3203	2877	43.59
7	A'	1676	1505	1.46
8	A'	1632	1465	5.42
9	A'	1615	1451	2.57
10	A'	1558	1399	2.54
11	A'	1548	1390	1.68
12	A'	1540	1383	9.13
13	A'	1408	1264	0.92
14	A'	1381	1241	16.04
15	A'	1266	1137	2.66
16	A'	1121	1006	25.04
17	A'	1068	959	17.62
18	A'	1042	935	2.18
19	A'	1002	900	0.94
20	A'	932	837	13.60
21	A'	681	612	0.37
22	A'	424	381	0.00
23	A'	357	321	0.01
24	A'	13	12	8.69
25	A"	3276	2942	4.17
26	A"	3275	2941	125.13
27	A"	3266	2932	0.01
28	A"	3225	2896	201.02
29	A"	1655	1486	6.53
30	A"	1632	1466	3.99
31	A"	1616	1451	0.00
32	A"	1437	1290	0.93
33	A"	1337	1201	0.73
34	A"	1258	1129	0.02
35	A"	1169	1050	118.48
36	A"	1152	1034	0.03
37	A"	1009	906	0.00
38	A"	968	869	1.49
39	A"	411	369	1.70
40	A"	335	301	0.01
41	A"	277	248	0.22
42	A"	240	215	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.291	1.210	0.000
H2	-1.339	1.852	0.883
H3	-1.339	1.852	-0.883
H4	-2.175	0.570	0.000
C5	1.245	1.276	0.000
H6	2.162	0.684	0.000
H7	1.260	1.920	-0.883
H8	1.260	1.920	0.883
C9	0.000	0.378	0.000
C10	0.022	-0.780	1.033
C11	0.022	-0.780	-1.033
H12	0.925	-0.851	1.642
H13	0.925	-0.851	-1.642
H14	-0.853	-0.859	1.680
H15	-0.853	-0.859	-1.680
O16	0.005	-1.765	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0929	1.0929	1.0915	2.5370	3.4928	2.7913	2.7913	1.5355	2.5982	2.5982	3.4433	3.4433	2.7014	2.7014	3.2453
H2	1.0929		1.7663	1.7669	2.7915	3.7955	3.1435	2.6005	2.1784	2.9670	3.5289	3.6073	4.3374	2.8677	3.7630	3.9589
H3	1.0929	1.7663		1.7669	2.7915	3.7955	2.6005	3.1435	2.1784	3.5289	2.9670	4.3374	3.6073	3.7630	2.8677	3.9589
H4	1.0915	1.7669	1.7669		3.4923	4.3384	3.7950	3.7950	2.1833	2.7778	2.7778	3.7850	3.7850	2.5718	2.5718	3.1947
C5	2.5370	2.7915	2.7915	3.4923		1.0915	1.0929	1.0929	1.5350	2.6059	2.6059	2.7065	2.7065	3.4331	3.4331	3.2842
H6	3.4928	3.7955	3.7955	4.3384	1.0915		1.7668	1.7668	2.1835	2.7909	2.7909	2.5657	2.5657	3.7808	3.7808	3.2630
H7	2.7913	3.1435	2.6005	3.7950	1.0929	1.7668		1.7659	2.1780	3.5347	2.9740	3.7642	2.8930	4.3313	3.5813	3.9918
H8	2.7913	2.6005	3.1435	3.7950	1.0929	1.7668	1.7659		2.1780	2.9740	3.5347	2.8930	3.7642	3.5813	4.3313	3.9918
C9	1.5355	2.1784	2.1784	2.1833	1.5350	2.1835	2.1780	2.1780		1.5524	1.5524	2.2505	2.2505	2.2546	2.2546	2.1437
C10	2.5982	2.9670	3.5289	2.7778	2.6059	2.7909	3.5347	2.9740	1.5524		2.0664	1.0915	2.8245	1.0912	2.8523	1.4278
C11	2.5982	3.5289	2.9670	2.7778	2.6059	2.7909	2.9740	3.5347	1.5524	2.0664		2.8245	1.0915	2.8523	1.0912	1.4278
H12	3.4433	3.6073	4.3374	3.7850	2.7065	2.5657	3.7642	2.8930	2.2505	1.0915	2.8245		3.2843	1.7784	3.7683	2.0922
H13	3.4433	4.3374	3.6073	3.7850	2.7065	2.5657	2.8930	3.7642	2.2505	2.8245	1.0915	3.2843		3.7683	1.7784	2.0922
H14	2.7014	2.8677	3.7630	2.5718	3.4331	3.7808	4.3313	3.5813	2.2546	1.0912	2.8523	1.7784	3.7683		3.3608	2.0931
H15	2.7014	3.7630	2.8677	2.5718	3.4331	3.7808	3.5813	4.3313	2.2546	2.8523	1.0912	3.7683	1.7784	3.3608		2.0931
O16	3.2453	3.9589	3.9589	3.1947	3.2842	3.2630	3.9918	3.9918	2.1437	1.4278	1.4278	2.0922	2.0922	2.0931	2.0931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.431	C1	C9	C10	114.585
C1	C9	C11	114.585	H2	C1	H3	107.811
H2	C1	H4	107.969	H2	C1	C9	110.824
H3	C1	H4	107.969	H3	C1	C9	110.824
H4	C1	C9	111.305	C5	C9	C10	115.137
C5	C9	C11	115.137	H6	C5	H7	107.961
H6	C5	H8	107.961	H6	C5	C9	111.347
H7	C5	H8	107.777	H7	C5	C9	110.826
H8	C5	C9	110.826	C9	C10	H12	115.592
C9	C10	H14	115.955	C9	C10	O16	91.901
C9	C11	H13	115.592	C9	C11	H15	115.955
C9	C11	O16	91.901	C10	C9	C11	83.449
C10	O16	C11	92.712	H12	C10	H14	109.128
H12	C10	O16	111.603	H13	C11	H15	109.128
H13	C11	O16	111.603	H14	C10	O16	111.693
H15	C11	O16	111.693

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	-0.363
2	H	0.111
3	H	0.111
4	H	0.140
5	C	-0.352
6	H	0.138
7	H	0.110
8	H	0.110
9	C	0.316
10	C	-0.228
11	C	-0.228
12	H	0.121
13	H	0.121
14	H	0.124
15	H	0.124
16	O	-0.353

	x	y	z	Total
	0.023	2.410	0.000	2.410
CHELPG
AIM
ESP

	x	y	z
x	7.320	-0.004	0.000
y	-0.004	7.586	0.000
z	0.000	0.000	7.640

<r²>	133.917
(<r²>)^1/2	11.572

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-)