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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
1	2	no	CS	¹A^'

	hartrees
Energy at 0K	-191.272078
Energy at 298.15K	-191.279163
HF Energy	-190.834208
Nuclear repulsion energy	124.154440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3083	2990
2	A₁	3056	2964
3	A₁	1607	1558
4	A₁	1548	1501
5	A₁	1364	1323
6	A₁	970	940
7	A₁	820	795
8	A₁	776	753
9	A₂	3104	3010
10	A₂	1272	1233
11	A₂	1130	1096
12	A₂	876	850
13	B₁	3145	3050
14	B₁	3102	3008
15	B₁	1210	1173
16	B₁	1091	1058
17	B₁	770	746
18	B₁	35	34
19	B₂	3049	2957
20	B₂	1579	1532
21	B₂	1304	1264
22	B₂	1286	1247
23	B₂	944	916
24	B₂	886	859

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.129
C2	0.000	0.000	-1.095
C3	0.000	1.082	0.048
C4	0.000	-1.082	0.048
H5	0.899	0.000	-1.721
H6	-0.899	0.000	-1.721
H7	0.902	1.704	0.099
H8	-0.902	1.704	0.099
H9	-0.902	-1.704	0.099
H10	0.902	-1.704	0.099

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.2243	1.5295	1.5295	2.9887	2.9887	2.1857	2.1857	2.1857	2.1857
C2	2.2243		1.5744	1.5744	1.0954	1.0954	2.2675	2.2675	2.2675	2.2675
C3	1.5295	1.5744		2.1644	2.2606	2.2606	1.0965	1.0965	2.9286	2.9286
C4	1.5295	1.5744	2.1644		2.2606	2.2606	2.9286	2.9286	1.0965	1.0965
H5	2.9887	1.0954	2.2606	2.2606		1.7979	2.4930	3.0755	3.0755	2.4930
H6	2.9887	1.0954	2.2606	2.2606	1.7979		3.0755	2.4930	2.4930	3.0755
H7	2.1857	2.2675	1.0965	2.9286	2.4930	3.0755		1.8041	3.8553	3.4072
H8	2.1857	2.2675	1.0965	2.9286	3.0755	2.4930	1.8041		3.4072	3.8553
H9	2.1857	2.2675	2.9286	1.0965	3.0755	2.4930	3.8553	3.4072		1.8041
H10	2.1857	2.2675	2.9286	1.0965	2.4930	3.0755	3.4072	3.8553	1.8041

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: MP4/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.540	O1	C3	H7	111.612
O1	C3	H8	111.612	O1	C4	C2	91.540
O1	C4	H9	111.612	O1	C4	H10	111.612
C2	C3	H7	115.030	C2	C3	H8	115.030
C2	C4	H9	115.030	C2	C4	H10	115.030
C3	O1	C4	90.071	C3	C2	C4	86.849
C3	C2	H5	114.521	C3	C2	H6	114.521
C4	C2	H5	114.521	C4	C2	H6	114.521
H5	C2	H6	110.298	H7	C3	H8	110.699
H9	C4	H10	110.699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3145	3050
2	A'	3101	3008
3	A'	3083	2990
4	A'	3056	2964
5	A'	1608	1559
6	A'	1548	1501
7	A'	1364	1323
8	A'	1210	1174
9	A'	1091	1058
10	A'	971	941
11	A'	820	796
12	A'	777	753
13	A'	769	746
14	A'	39	38
15	A"	3103	3010
16	A"	3049	2957
17	A"	1580	1532
18	A"	1304	1265
19	A"	1286	1247
20	A"	1272	1234
21	A"	1130	1096
22	A"	945	917
23	A"	887	860
24	A"	877	851

Atom	x (Å)	y (Å)	z (Å)
O1	0.004	-1.129	0.000
C2	-0.001	1.095	0.000
C3	-0.001	-0.048	1.082
C4	-0.001	-0.048	-1.082
H5	0.898	1.720	0.000
H6	-0.899	1.721	0.000
H7	0.900	-0.098	1.706
H8	-0.904	-0.101	1.701
H9	0.900	-0.098	-1.706
H10	-0.904	-0.101	-1.701

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.2233	1.5291	1.5291	2.9862	2.9898	2.1854	2.1855	2.1854	2.1855
C2	2.2233		1.5740	1.5740	1.0955	1.0955	2.2676	2.2670	2.2676	2.2670
C3	1.5291	1.5740		2.1641	2.2600	2.2606	1.0965	1.0966	2.9301	2.9269
C4	1.5291	1.5740	2.1641		2.2600	2.2606	2.9301	2.9269	1.0965	1.0966
H5	2.9862	1.0955	2.2600	2.2600		1.7977	2.4928	3.0756	2.4928	3.0756
H6	2.9898	1.0955	2.2606	2.2606	1.7977		3.0748	2.4929	3.0748	2.4929
H7	2.1854	2.2676	1.0965	2.9301	2.4928	3.0748		1.8039	3.4117	3.8553
H8	2.1855	2.2670	1.0966	2.9269	3.0756	2.4929	1.8039		3.8553	3.4029
H9	2.1854	2.2676	2.9301	1.0965	2.4928	3.0748	3.4117	3.8553		1.8039
H10	2.1855	2.2670	2.9269	1.0966	3.0756	2.4929	3.8553	3.4029	1.8039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.523	O1	C3	H7	111.625
O1	C3	H8	111.629	O1	C4	C2	91.523
O1	C4	H9	111.625	O1	C4	H10	111.629
C2	C3	H7	115.062	C2	C3	H8	115.011
C2	C4	H9	115.062	C2	C4	H10	115.011
C3	O1	C4	90.091	C3	C2	C4	86.863
C3	C2	H5	114.502	C3	C2	H6	114.555
C4	C2	H5	114.502	C4	C2	H6	114.555
H5	C2	H6	110.268	H7	C3	H8	110.677
H9	C4	H10	110.677

All results from a given calculation for C3H6O (Oxetane)

using model chemistry: MP4/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)