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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	-192.673260
Energy at 298.15K
HF Energy	-191.973437
Nuclear repulsion energy	127.717264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3104	2989
2	A₁	3063	2949
3	A₁	1563	1505
4	A₁	1511	1455
5	A₁	1408	1356
6	A₁	1046	1007
7	A₁	920	886
8	A₁	806	776
9	A₂	3112	2996
10	A₂	1239	1193
11	A₂	1176	1132
12	A₂	845	814
13	B₁	3168	3051
14	B₁	3109	2994
15	B₁	1203	1158
16	B₁	1161	1118
17	B₁	777	748
18	B₁	87i	84i
19	B₂	3055	2942
20	B₂	1533	1476
21	B₂	1342	1293
22	B₂	1274	1227
23	B₂	1027	989
24	B₂	954	918

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.081
C2	0.000	0.000	-1.080
C3	0.000	1.038	0.061
C4	0.000	-1.038	0.061
H5	0.892	0.000	-1.706
H6	-0.892	0.000	-1.706
H7	0.895	1.663	0.129
H8	-0.895	1.663	0.129
H9	-0.895	-1.663	0.129
H10	0.895	-1.663	0.129

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1613	1.4555	1.4555	2.9266	2.9266	2.1151	2.1151	2.1151	2.1151
C2	2.1613		1.5423	1.5423	1.0900	1.0900	2.2422	2.2422	2.2422	2.2422
C3	1.4555	1.5423		2.0758	2.2350	2.2350	1.0937	1.0937	2.8461	2.8461
C4	1.4555	1.5423	2.0758		2.2350	2.2350	2.8461	2.8461	1.0937	1.0937
H5	2.9266	1.0900	2.2350	2.2350		1.7846	2.4764	3.0538	3.0538	2.4764
H6	2.9266	1.0900	2.2350	2.2350	1.7846		3.0538	2.4764	2.4764	3.0538
H7	2.1151	2.2422	1.0937	2.8461	2.4764	3.0538		1.7895	3.7770	3.3262
H8	2.1151	2.2422	1.0937	2.8461	3.0538	2.4764	1.7895		3.3262	3.7770
H9	2.1151	2.2422	2.8461	1.0937	3.0538	2.4764	3.7770	3.3262		1.7895
H10	2.1151	2.2422	2.8461	1.0937	2.4764	3.0538	3.3262	3.7770	1.7895

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: MP4/TZVP

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	92.221	O1	C3	H7	111.354
O1	C3	H8	111.354	O1	C4	C2	92.221
O1	C4	H9	111.354	O1	C4	H10	111.354
C2	C3	H7	115.508	C2	C3	H8	115.508
C2	C4	H9	115.508	C2	C4	H10	115.508
C3	O1	C4	90.973	C3	C2	C4	84.586
C3	C2	H5	115.141	C3	C2	H6	115.141
C4	C2	H5	115.141	C4	C2	H6	115.141
H5	C2	H6	109.893	H7	C3	H8	109.794
H9	C4	H10	109.794

	hartrees
Energy at 0K	-192.673429
Energy at 298.15K	-192.680771
HF Energy	-191.972602
Nuclear repulsion energy	127.956976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3167	3049
2	A'	3118	3003
3	A'	3100	2985
4	A'	3050	2937
5	A'	1559	1502
6	A'	1505	1449
7	A'	1401	1349
8	A'	1213	1168
9	A'	1174	1130
10	A'	1048	1009
11	A'	917	883
12	A'	860	828
13	A'	713	686
14	A'	131	126
15	A"	3119	3003
16	A"	3044	2931
17	A"	1531	1474
18	A"	1338	1288
19	A"	1277	1230
20	A"	1226	1180
21	A"	1167	1124
22	A"	1011	974
23	A"	953	918
24	A"	844	813

Atom	x (Å)	y (Å)	z (Å)
O1	0.254	-1.047	0.000
C2	-0.068	1.075	0.000
C3	-0.068	-0.070	1.031
C4	-0.068	-0.070	-1.031
H5	0.856	1.653	0.000
H6	-0.931	1.741	0.000
H7	0.690	-0.050	1.817
H8	-1.055	-0.265	1.467
H9	0.690	-0.050	-1.817
H10	-1.055	-0.265	-1.467

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1457	1.4563	1.4563	2.7658	3.0295	2.1180	2.1158	2.1180	2.1158
C2	2.1457		1.5405	1.5405	1.0904	1.0903	2.2672	2.2180	2.2672	2.2180
C3	1.4563	1.5405		2.0620	2.2104	2.2557	1.0922	1.0959	2.9474	2.6927
C4	1.4563	1.5405	2.0620		2.2104	2.2557	2.9474	2.6927	1.0922	1.0959
H5	2.7658	1.0904	2.2104	2.2104		1.7892	2.4956	3.0792	2.4956	3.0792
H6	3.0295	1.0903	2.2557	2.2557	1.7892		3.0225	2.4885	3.0225	2.4885
H7	2.1180	2.2672	1.0922	2.9474	2.4956	3.0225		1.7922	3.6344	3.7248
H8	2.1158	2.2180	1.0959	2.6927	3.0792	2.4885	1.7922		3.7248	2.9338
H9	2.1180	2.2672	2.9474	1.0922	2.4956	3.0225	3.6344	3.7248		1.7922
H10	2.1158	2.2180	2.6927	1.0959	3.0792	2.4885	3.7248	2.9338	1.7922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.405	O1	C3	H7	111.622
O1	C3	H8	111.205	O1	C4	C2	91.405
O1	C4	H9	111.622	O1	C4	H10	111.205
C2	C3	H7	117.890	C2	C3	H8	113.475
C2	C4	H9	117.890	C2	C4	H10	113.475
C3	O1	C4	90.136	C3	C2	C4	84.017
C3	C2	H5	113.205	C3	C2	H6	117.028
C4	C2	H5	113.205	C4	C2	H6	117.028
H5	C2	H6	110.271	H7	C3	H8	109.974
H9	C4	H10	109.974

All results from a given calculation for C3H6O (Oxetane)

using model chemistry: MP4/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)