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

	hartrees
Energy at 0K	-192.629513
Energy at 298.15K
HF Energy	-191.931947
Nuclear repulsion energy	126.571592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3103	3031
2	A₁	3054	2983
3	A₁	1592	1555
4	A₁	1538	1502
5	A₁	1401	1368
6	A₁	1062	1037
7	A₁	936	915
8	A₁	809	790
9	A₂	3097	3026
10	A₂	1255	1226
11	A₂	1174	1147
12	A₂	857	838
13	B₁	3161	3088
14	B₁	3096	3025
15	B₁	1214	1186
16	B₁	1158	1131
17	B₁	782	764
18	B₁	83i	81i
19	B₂	3045	2975
20	B₂	1563	1527
21	B₂	1327	1296
22	B₂	1285	1256
23	B₂	1049	1025
24	B₂	970	947

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.087
C2	0.000	0.000	-1.084
C3	0.000	1.052	0.059
C4	0.000	-1.052	0.059
H5	0.900	0.000	-1.718
H6	-0.900	0.000	-1.718
H7	0.904	1.682	0.135
H8	-0.904	1.682	0.135
H9	-0.904	-1.682	0.135
H10	0.904	-1.682	0.135

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1702	1.4704	1.4704	2.9453	2.9453	2.1340	2.1340	2.1340	2.1340
C2	2.1702		1.5528	1.5528	1.1012	1.1012	2.2654	2.2654	2.2654	2.2654
C3	1.4704	1.5528		2.1033	2.2524	2.2524	1.1051	1.1051	2.8806	2.8806
C4	1.4704	1.5528	2.1033		2.2524	2.2524	2.8806	2.8806	1.1051	1.1051
H5	2.9453	1.1012	2.2524	2.2524		1.8005	2.5023	3.0852	3.0852	2.5023
H6	2.9453	1.1012	2.2524	2.2524	1.8005		3.0852	2.5023	2.5023	3.0852
H7	2.1340	2.2654	1.1051	2.8806	2.5023	3.0852		1.8087	3.8198	3.3644
H8	2.1340	2.2654	1.1051	2.8806	3.0852	2.5023	1.8087		3.3644	3.8198
H9	2.1340	2.2654	2.8806	1.1051	3.0852	2.5023	3.8198	3.3644		1.8087
H10	2.1340	2.2654	2.8806	1.1051	2.5023	3.0852	3.3644	3.8198	1.8087

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: MP4/aug-cc-pVDZ

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	91.710	O1	C3	H7	111.110
O1	C3	H8	111.110	O1	C4	C2	91.710
O1	C4	H9	111.110	O1	C4	H10	111.110
C2	C3	H7	115.906	C2	C3	H8	115.906
C2	C4	H9	115.906	C2	C4	H10	115.906
C3	O1	C4	91.321	C3	C2	C4	85.260
C3	C2	H5	115.071	C3	C2	H6	115.071
C4	C2	H5	115.071	C4	C2	H6	115.071
H5	C2	H6	109.671	H7	C3	H8	109.843
H9	C4	H10	109.843

	hartrees
Energy at 0K	-192.629685
Energy at 298.15K	-192.636949
HF Energy	-191.931502
Nuclear repulsion energy	126.779003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3161	3088
2	A'	3106	3035
3	A'	3098	3027
4	A'	3046	2975
5	A'	1589	1553
6	A'	1535	1500
7	A'	1398	1366
8	A'	1221	1193
9	A'	1168	1141
10	A'	1064	1040
11	A'	934	913
12	A'	861	841
13	A'	728	711
14	A'	108	105
15	A"	3104	3033
16	A"	3038	2968
17	A"	1560	1524
18	A"	1328	1297
19	A"	1290	1260
20	A"	1245	1216
21	A"	1168	1141
22	A"	1037	1014
23	A"	971	948
24	A"	855	835

Atom	x (Å)	y (Å)	z (Å)
O1	0.227	-1.061	0.000
C2	-0.062	1.081	0.000
C3	-0.062	-0.066	1.044
C4	-0.062	-0.066	-1.044
H5	0.872	1.665	0.000
H6	-0.932	1.757	0.000
H7	0.725	-0.056	1.818
H8	-1.047	-0.259	1.510
H9	0.725	-0.056	-1.818
H10	-1.047	-0.259	-1.510

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1606	1.4709	1.4709	2.8011	3.0461	2.1362	2.1325	2.1362	2.1325
C2	2.1606		1.5510	1.5510	1.1015	1.1017	2.2840	2.2466	2.2840	2.2466
C3	1.4709	1.5510		2.0890	2.2270	2.2737	1.1036	1.1072	2.9689	2.7451
C4	1.4709	1.5510	2.0890		2.2270	2.2737	2.9689	2.7451	1.1036	1.1072
H5	2.8011	1.1015	2.2270	2.2270		1.8058	2.5080	3.1092	2.5080	3.1092
H6	3.0461	1.1017	2.2737	2.2737	1.8058		3.0555	2.5213	3.0555	2.5213
H7	2.1362	2.2840	1.1036	2.9689	2.5080	3.0555		1.8106	3.6364	3.7765
H8	2.1325	2.2466	1.1072	2.7451	3.1092	2.5213	1.8106		3.7765	3.0204
H9	2.1362	2.2840	2.9689	1.1036	2.5080	3.0555	3.6364	3.7765		1.8106
H10	2.1325	2.2466	2.7451	1.1072	3.1092	2.5213	3.7765	3.0204	1.8106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.242	O1	C3	H7	111.354
O1	C3	H8	110.827	O1	C4	C2	91.242
O1	C4	H9	111.354	O1	C4	H10	110.827
C2	C3	H7	117.738	C2	C3	H8	114.338
C2	C4	H9	117.738	C2	C4	H10	114.338
C3	O1	C4	90.489	C3	C2	C4	84.662
C3	C2	H5	113.101	C3	C2	H6	116.976
C4	C2	H5	113.101	C4	C2	H6	116.976
H5	C2	H6	110.094	H7	C3	H8	109.965
H9	C4	H10	109.965

All results from a given calculation for C3H6O (Oxetane)

using model chemistry: MP4/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)