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	hartrees
Energy at 0K	-271.672464
Energy at 298.15K	-271.684167
Nuclear repulsion energy	257.612447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	2988	27.29
2	A'	3147	2984	29.14
3	A'	3103	2943	76.40
4	A'	3068	2910	19.91
5	A'	3063	2905	26.48
6	A'	3049	2891	30.18
7	A'	1571	1490	1.61
8	A'	1538	1458	4.13
9	A'	1521	1442	3.86
10	A'	1452	1377	3.48
11	A'	1435	1361	8.97
12	A'	1409	1336	0.31
13	A'	1323	1255	0.49
14	A'	1296	1229	10.68
15	A'	1188	1126	1.06
16	A'	1054	999	7.45
17	A'	1007	955	8.92
18	A'	976	925	3.97
19	A'	950	901	7.48
20	A'	857	813	8.26
21	A'	650	616	0.58
22	A'	402	381	0.12
23	A'	342	324	0.13
24	A'	89	85	5.31
25	A"	3143	2980	48.23
26	A"	3139	2976	2.76
27	A"	3102	2942	17.13
28	A"	3037	2880	114.42
29	A"	1550	1470	9.72
30	A"	1534	1455	2.31
31	A"	1520	1441	0.18
32	A"	1323	1255	2.33
33	A"	1248	1183	0.27
34	A"	1177	1116	0.10
35	A"	1082	1026	86.29
36	A"	1075	1019	0.65
37	A"	954	904	0.04
38	A"	904	857	3.46
39	A"	391	370	0.55
40	A"	311	295	0.24
41	A"	280	265	0.00
42	A"	226	214	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-1.079	1.472	0.000
H2	-0.995	2.115	0.883
H3	-0.995	2.115	-0.883
H4	-2.080	1.030	0.000
C5	1.398	1.007	0.000
H6	2.162	0.223	0.000
H7	1.555	1.633	-0.885
H8	1.555	1.633	0.885
C9	0.000	0.403	0.000
C10	-0.155	-0.742	1.023
C11	-0.155	-0.742	-1.023
H12	0.625	-0.834	1.787
H13	0.625	-0.834	-1.787
H14	-1.140	-0.780	1.508
H15	-1.140	-0.780	-1.508
O16	-0.029	-1.739	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	C10	C11	H12	H13	H14	H15	O16
C1		1.0956	1.0956	1.0947	2.5204	3.4734	2.7835	2.7835	1.5185	2.6082	2.6082	3.3786	3.3786	2.7108	2.7108	3.3781
H2	1.0956		1.7668	1.7704	2.7812	3.7850	3.1406	2.5954	2.1676	2.9811	3.5356	3.4835	4.2954	2.9646	3.7573	4.0697
H3	1.0956	1.7668		1.7704	2.7812	3.7850	2.5954	3.1406	2.1676	3.5356	2.9811	4.2954	3.4835	3.7573	2.9646	4.0697
H4	1.0947	1.7704	1.7704		3.4787	4.3187	3.7901	3.7901	2.1727	2.8098	2.8098	3.7403	3.7403	2.5367	2.5367	3.4461
C5	2.5204	2.7812	2.7812	3.4787		1.0945	1.0955	1.0955	1.5229	2.5529	2.5529	2.6795	2.6795	3.4509	3.4509	3.0944
H6	3.4734	3.7850	3.7850	4.3187	1.0945		1.7719	1.7719	2.1697	2.7104	2.7104	2.5833	2.5833	3.7662	3.7662	2.9411
H7	2.7835	3.1406	2.5954	3.7901	1.0955	1.7719		1.7701	2.1712	3.4937	2.9301	3.7538	2.7863	4.3374	3.6707	3.8291
H8	2.7835	2.5954	3.1406	3.7901	1.0955	1.7719	1.7701		2.1712	2.9301	3.4937	2.7863	3.7538	3.6707	4.3374	3.8291
C9	1.5185	2.1676	2.1676	2.1727	1.5229	2.1697	2.1712	2.1712		1.5435	1.5435	2.2619	2.2619	2.2302	2.2302	2.1424
C10	2.6082	2.9811	3.5356	2.8098	2.5529	2.7104	3.4937	2.9301	1.5435		2.0453	1.0963	2.9177	1.0989	2.7160	1.4334
C11	2.6082	3.5356	2.9811	2.8098	2.5529	2.7104	2.9301	3.4937	1.5435	2.0453		2.9177	1.0963	2.7160	1.0989	1.4334
H12	3.3786	3.4835	4.2954	3.7403	2.6795	2.5833	3.7538	2.7863	2.2619	1.0963	2.9177		3.5748	1.7880	3.7389	2.1076
H13	3.3786	4.2954	3.4835	3.7403	2.6795	2.5833	2.7863	3.7538	2.2619	2.9177	1.0963	3.5748		3.7389	1.7880	2.1076
H14	2.7108	2.9646	3.7573	2.5367	3.4509	3.7662	4.3374	3.6707	2.2302	1.0989	2.7160	1.7880	3.7389		3.0162	2.1044
H15	2.7108	3.7573	2.9646	2.5367	3.4509	3.7662	3.6707	4.3374	2.2302	2.7160	1.0989	3.7389	1.7880	3.0162		2.1044
O16	3.3781	4.0697	4.0697	3.4461	3.0944	2.9411	3.8291	3.8291	2.1424	1.4334	1.4334	2.1076	2.1076	2.1044	2.1044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C9	C5	111.930	C1	C9	C10	116.814
C1	C9	C11	116.814	H2	C1	H3	107.474
H2	C1	H4	107.863	H2	C1	C9	111.002
H3	C1	H4	107.863	H3	C1	C9	111.002
H4	C1	C9	111.467	C5	C9	C10	112.719
C5	C9	C11	112.719	H6	C5	H7	108.015
H6	C5	H8	108.015	H6	C5	C9	110.923
H7	C5	H8	107.785	H7	C5	C9	110.984
H8	C5	C9	110.984	C9	C10	H12	116.917
C9	C10	H14	114.078	C9	C10	O16	91.980
C9	C11	H13	116.917	C9	C11	H15	114.078
C9	C11	O16	91.980	C10	C9	C11	82.991
C10	O16	C11	91.026	H12	C10	H14	109.084
H12	C10	O16	112.160	H13	C11	H15	109.084
H13	C11	O16	112.160	H14	C10	O16	111.725
H15	C11	O16	111.725

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

using model chemistry: mPW1PW91/6-31G*

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	-0.531
2	H	0.174
3	H	0.174
4	H	0.173
5	C	-0.529
6	H	0.183
7	H	0.172
8	H	0.172
9	C	-0.023
10	C	-0.044
11	C	-0.044
12	H	0.161
13	H	0.161
14	H	0.153
15	H	0.153
16	O	-0.506

	x	y	z	Total
	-0.102	2.034	0.000	2.036
CHELPG
AIM
ESP

<r²>	157.776
(<r²>)^1/2	12.561

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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