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	hartrees
Energy at 0K	-271.378883
Energy at 298.15K	-271.390329
Nuclear repulsion energy	255.480514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3056	3012	28.52
2	A'	3053	3009	25.64
3	A'	2989	2946	82.66
4	A'	2977	2934	25.84
5	A'	2972	2929	19.84
6	A'	2938	2896	36.59
7	A'	1516	1494	1.48
8	A'	1485	1464	3.93
9	A'	1469	1448	3.33
10	A'	1399	1379	2.56
11	A'	1379	1359	7.59
12	A'	1350	1331	0.11
13	A'	1272	1254	0.87
14	A'	1242	1225	10.63
15	A'	1131	1115	0.32
16	A'	1005	990	3.10
17	A'	961	947	6.46
18	A'	938	925	3.98
19	A'	912	899	8.00
20	A'	823	811	7.80
21	A'	625	616	0.69
22	A'	396	390	0.19
23	A'	330	325	0.15
24	A'	74	73	4.14
25	A"	3048	3005	49.90
26	A"	3044	3001	0.03
27	A"	2988	2945	21.43
28	A"	2925	2884	123.07
29	A"	1495	1474	10.58
30	A"	1480	1458	1.05
31	A"	1466	1445	0.10
32	A"	1270	1252	2.87
33	A"	1196	1179	0.34
34	A"	1130	1113	0.09
35	A"	1038	1023	0.16
36	A"	1015	1000	80.58
37	A"	921	908	0.01
38	A"	871	858	4.20
39	A"	376	371	0.47
40	A"	301	296	0.19
41	A"	260	256	0.01
42	A"	211	208	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.275	1.318	0.000
H2	-1.282	1.972	0.891
H3	-1.282	1.972	-0.891
H4	-2.214	0.737	0.000
C5	1.258	1.198	0.000
H6	2.130	0.521	0.000
H7	1.329	1.846	-0.893
H8	1.329	1.846	0.893
C9	-0.051	0.404	0.000
C10	-0.051	-0.758	1.032
C11	-0.051	-0.758	-1.032
H12	0.748	-0.746	1.797
H13	0.748	-0.746	-1.797
H14	-1.029	-0.920	1.533
H15	-1.029	-0.920	-1.533
O16	0.198	-1.748	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.1051	1.1051	1.1041	2.5358	3.4969	2.8026	2.8026	1.5274	2.6214	2.6214	3.4037	3.4037	2.7235	2.7235	3.4012
H2	1.1051		1.7812	1.7856	2.8002	3.8127	3.1637	2.6133	2.1831	2.9979	3.5585	3.5117	4.3284	2.9731	3.7815	4.1012
H3	1.1051	1.7812		1.7856	2.8002	3.8127	2.6133	3.1637	2.1831	3.5585	2.9979	4.3284	3.5117	3.7815	2.9731	4.1012
H4	1.1041	1.7856	1.7856		3.5022	4.3489	3.8177	3.8177	2.1879	2.8240	2.8240	3.7688	3.7688	2.5490	2.5490	3.4624
C5	2.5358	2.8002	2.8002	3.5022		1.1040	1.1050	1.1050	1.5313	2.5700	2.5700	2.6963	2.6963	3.4732	3.4732	3.1309
H6	3.4969	3.8127	3.8127	4.3489	1.1040		1.7870	1.7870	2.1843	2.7309	2.7309	2.5971	2.5971	3.7949	3.7949	2.9801
H7	2.8026	3.1637	2.6133	3.8177	1.1050	1.7870		1.7853	2.1862	3.5194	2.9500	3.7802	2.8057	4.3688	3.6897	3.8715
H8	2.8026	2.6133	3.1637	3.8177	1.1050	1.7870	1.7853		2.1862	2.9500	3.5194	2.8057	3.7802	3.6897	4.3688	3.8715
C9	1.5274	2.1831	2.1831	2.1879	1.5313	2.1843	2.1862	2.1862		1.5539	1.5539	2.2788	2.2788	2.2487	2.2487	2.1662
C10	2.6214	2.9979	3.5585	2.8240	2.5700	2.7309	3.5194	2.9500	1.5539		2.0637	1.1072	2.9402	1.1101	2.7492	1.4514
C11	2.6214	3.5585	2.9979	2.8240	2.5700	2.7309	2.9500	3.5194	1.5539	2.0637		2.9402	1.1072	2.7492	1.1101	1.4514
H12	3.4037	3.5117	4.3284	3.7688	2.6963	2.5971	3.7802	2.8057	2.2788	1.1072	2.9402		3.5949	1.8050	3.7786	2.1302
H13	3.4037	4.3284	3.5117	3.7688	2.6963	2.5971	2.8057	3.7802	2.2788	2.9402	1.1072	3.5949		3.7786	1.8050	2.1302
H14	2.7235	2.9731	3.7815	2.5490	3.4732	3.7949	4.3688	3.6897	2.2487	1.1101	2.7492	1.8050	3.7786		3.0654	2.1305
H15	2.7235	3.7815	2.9731	2.5490	3.4732	3.7949	3.6897	4.3688	2.2487	2.7492	1.1101	3.7786	1.8050	3.0654		2.1305
O16	3.4012	4.1012	4.1012	3.4624	3.1309	2.9801	3.8715	3.8715	2.1662	1.4514	1.4514	2.1302	2.1302	2.1305	2.1305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	112.003	C1	C9	C10	116.580
C1	C9	C11	116.580	H2	C1	H3	107.395
H2	C1	H4	107.857	H2	C1	C9	111.039
H3	C1	H4	107.857	H3	C1	C9	111.039
H4	C1	C9	111.479	C5	C9	C10	112.817
C5	C9	C11	112.817	H6	C5	H7	107.989
H6	C5	H8	107.989	H6	C5	C9	110.927
H7	C5	H8	107.766	H7	C5	C9	111.016
H8	C5	C9	111.016	C9	C10	H12	116.815
C9	C10	H14	114.115	C9	C10	O16	92.173
C9	C11	H13	116.815	C9	C11	H15	114.115
C9	C11	O16	92.173	C10	C9	C11	83.212
C10	O16	C11	90.621	H12	C10	H14	108.993
H12	C10	O16	112.027	H13	C11	H15	108.993
H13	C11	O16	112.027	H14	C10	O16	111.868
H15	C11	O16	111.868

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

using model chemistry: PBEPBE/6-31G*

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	-0.505
2	H	0.160
3	H	0.160
4	H	0.160
5	C	-0.502
6	H	0.169
7	H	0.158
8	H	0.158
9	C	0.030
10	C	-0.048
11	C	-0.048
12	H	0.145
13	H	0.145
14	H	0.137
15	H	0.137
16	O	-0.454

	x	y	z	Total
	-0.316	1.893	0.000	1.919
CHELPG
AIM
ESP

	x	y	z
x	8.170	0.021	0.000
y	0.021	8.079	0.000
z	0.000	0.000	8.504

<r²>	160.007
(<r²>)^1/2	12.649

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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