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	hartrees
Energy at 0K	-271.612510
Energy at 298.15K	-271.624116
Nuclear repulsion energy	257.796515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3015	30.64
2	A'	3135	3014	17.12
3	A'	3073	2954	78.11
4	A'	3047	2929	25.15
5	A'	3041	2923	21.84
6	A'	3016	2899	33.43
7	A'	1506	1447	1.52
8	A'	1472	1415	4.43
9	A'	1454	1397	2.58
10	A'	1394	1340	2.85
11	A'	1387	1334	5.08
12	A'	1374	1320	3.49
13	A'	1297	1246	0.54
14	A'	1269	1220	11.67
15	A'	1160	1115	1.53
16	A'	1039	999	10.81
17	A'	990	952	6.29
18	A'	943	907	1.46
19	A'	940	903	9.58
20	A'	852	819	7.36
21	A'	647	622	0.81
22	A'	396	381	0.16
23	A'	327	314	0.09
24	A'	78	75	4.70
25	A"	3129	3007	40.49
26	A"	3125	3004	5.51
27	A"	3072	2953	16.72
28	A"	3004	2887	119.82
29	A"	1483	1425	5.59
30	A"	1467	1410	5.19
31	A"	1449	1393	0.17
32	A"	1294	1244	1.44
33	A"	1216	1169	0.29
34	A"	1149	1105	0.08
35	A"	1073	1031	83.38
36	A"	1041	1001	0.15
37	A"	926	891	0.16
38	A"	891	857	3.54
39	A"	381	366	0.63
40	A"	305	293	0.25
41	A"	271	260	0.01
42	A"	214	206	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.263	1.319	0.000
H2	-1.263	1.970	0.887
H3	-1.263	1.970	-0.887
H4	-2.204	0.749	0.000
C5	1.251	1.171	0.000
H6	2.107	0.481	0.000
H7	1.331	1.814	-0.889
H8	1.331	1.814	0.889
C9	-0.059	0.400	0.000
C10	-0.059	-0.754	1.021
C11	-0.059	-0.754	-1.021
H12	0.724	-0.732	1.796
H13	0.724	-0.732	-1.796
H14	-1.038	-0.930	1.502
H15	-1.038	-0.930	-1.502
O16	0.215	-1.720	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.1004	1.1004	1.0991	2.5188	3.4732	2.7873	2.7873	1.5149	2.6057	2.6057	3.3740	3.3740	2.7137	2.7137	3.3795
H2	1.1004		1.7734	1.7780	2.7834	3.7900	3.1481	2.5994	2.1685	2.9817	3.5372	3.4758	4.2956	2.9734	3.7643	4.0733
H3	1.1004	1.7734		1.7780	2.7834	3.7900	2.5994	3.1481	2.1685	3.5372	2.9817	4.2956	3.4758	3.7643	2.9734	4.0733
H4	1.0991	1.7780	1.7780		3.4802	4.3192	3.7974	3.7974	2.1731	2.8112	2.8112	3.7407	3.7407	2.5370	2.5370	3.4568
C5	2.5188	2.7834	2.7834	3.4802		1.0993	1.1003	1.1003	1.5196	2.5420	2.5420	2.6695	2.6695	3.4506	3.4506	3.0707
H6	3.4732	3.7900	3.7900	4.3192	1.0993		1.7799	1.7799	2.1675	2.6944	2.6944	2.5717	2.5717	3.7601	3.7601	2.9027
H7	2.7873	3.1481	2.5994	3.7974	1.1003	1.7799		1.7784	2.1729	3.4892	2.9228	3.7502	2.7703	4.3427	3.6763	3.8111
H8	2.7873	2.5994	3.1481	3.7974	1.1003	1.7799	1.7784		2.1729	2.9228	3.4892	2.7703	3.7502	3.6763	4.3427	3.8111
C9	1.5149	2.1685	2.1685	2.1731	1.5196	2.1675	2.1729	2.1729		1.5409	1.5409	2.2633	2.2633	2.2325	2.2325	2.1379
C10	2.6057	2.9817	3.5372	2.8112	2.5420	2.6944	3.4892	2.9228	1.5409		2.0421	1.1019	2.9242	1.1049	2.7123	1.4322
C11	2.6057	3.5372	2.9817	2.8112	2.5420	2.6944	2.9228	3.4892	1.5409	2.0421		2.9242	1.1019	2.7123	1.1049	1.4322
H12	3.3740	3.4758	4.2956	3.7407	2.6695	2.5717	3.7502	2.7703	2.2633	1.1019	2.9242		3.5929	1.7968	3.7449	2.1123
H13	3.3740	4.2956	3.4758	3.7407	2.6695	2.5717	2.7703	3.7502	2.2633	2.9242	1.1019	3.5929		3.7449	1.7968	2.1123
H14	2.7137	2.9734	3.7643	2.5370	3.4506	3.7601	4.3427	3.6763	2.2325	1.1049	2.7123	1.7968	3.7449		3.0047	2.1098
H15	2.7137	3.7643	2.9734	2.5370	3.4506	3.7601	3.6763	4.3427	2.2325	2.7123	1.1049	3.7449	1.7968	3.0047		2.1098
O16	3.3795	4.0733	4.0733	3.4568	3.0707	2.9027	3.8111	3.8111	2.1379	1.4322	1.4322	2.1123	2.1123	2.1098	2.1098

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	112.210	C1	C9	C10	117.009
C1	C9	C11	117.009	H2	C1	H3	107.374
H2	C1	H4	107.875	H2	C1	C9	111.032
H3	C1	H4	107.875	H3	C1	C9	111.032
H4	C1	C9	111.478	C5	C9	C10	112.317
C5	C9	C11	112.317	H6	C5	H7	108.034
H6	C5	H8	108.034	H6	C5	C9	110.696
H7	C5	H8	107.829	H7	C5	C9	111.059
H8	C5	C9	111.059	C9	C10	H12	116.846
C9	C10	H14	114.072	C9	C10	O16	91.884
C9	C11	H13	116.846	C9	C11	H15	114.072
C9	C11	O16	91.884	C10	C9	C11	82.999
C10	O16	C11	90.947	H12	C10	H14	109.014
H12	C10	O16	112.273	H13	C11	H15	109.014
H13	C11	O16	112.273	H14	C10	O16	111.880
H15	C11	O16	111.880

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

using model chemistry: B1B95/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	0.050
2	H	0.031
3	H	0.031
4	H	0.027
5	C	0.047
6	H	0.033
7	H	0.029
8	H	0.029
9	C	-0.509
10	C	0.269
11	C	0.269
12	H	0.013
13	H	0.013
14	H	0.006
15	H	0.006
16	O	-0.344

	x	y	z	Total
	-0.369	1.828	0.000	1.865
CHELPG
AIM
ESP

<r²>	157.569
(<r²>)^1/2	12.553

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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