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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	-192.526086
Energy at 298.15K
HF Energy	-191.906650
Nuclear repulsion energy	127.538834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3103	2962
2	A₁	3054	2916
3	A₁	1592	1520
4	A₁	1538	1468
5	A₁	1401	1338
6	A₁	1062	1014
7	A₁	936	894
8	A₁	809	772
9	A₂	3097	2957
10	A₂	1255	1198
11	A₂	1174	1121
12	A₂	857	819
13	B₁	3161	3018
14	B₁	3096	2956
15	B₁	1214	1160
16	B₁	1158	1106
17	B₁	782	747
18	B₁	83i	79i
19	B₂	3045	2908
20	B₂	1563	1492
21	B₂	1327	1267
22	B₂	1285	1227
23	B₂	1049	1002
24	B₂	970	926

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.080
C2	0.000	0.000	-1.077
C3	0.000	1.040	0.061
C4	0.000	-1.040	0.061
H5	0.893	0.000	-1.712
H6	-0.893	0.000	-1.712
H7	0.896	1.674	0.130
H8	-0.896	1.674	0.130
H9	-0.896	-1.674	0.130
H10	0.896	-1.674	0.130

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1568	1.4555	1.4555	2.9310	2.9310	2.1232	2.1232	2.1232	2.1232
C2	2.1568		1.5418	1.5418	1.0954	1.0954	2.2501	2.2501	2.2501	2.2501
C3	1.4555	1.5418		2.0796	2.2412	2.2412	1.0998	1.0998	2.8590	2.8590
C4	1.4555	1.5418	2.0796		2.2412	2.2412	2.8590	2.8590	1.0998	1.0998
H5	2.9310	1.0954	2.2412	2.2412		1.7852	2.4894	3.0651	3.0651	2.4894
H6	2.9310	1.0954	2.2412	2.2412	1.7852		3.0651	2.4894	2.4894	3.0651
H7	2.1232	2.2501	1.0998	2.8590	2.4894	3.0651		1.7912	3.7978	3.3489
H8	2.1232	2.2501	1.0998	2.8590	3.0651	2.4894	1.7912		3.3489	3.7978
H9	2.1232	2.2501	2.8590	1.0998	3.0651	2.4894	3.7978	3.3489		1.7912
H10	2.1232	2.2501	2.8590	1.0998	2.4894	3.0651	3.3489	3.7978	1.7912

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: MP4/6-31G*

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	91.996	O1	C3	H7	111.626
O1	C3	H8	111.626	O1	C4	C2	91.996
O1	C4	H9	111.626	O1	C4	H10	111.626
C2	C3	H7	115.804	C2	C3	H8	115.804
C2	C4	H9	115.804	C2	C4	H10	115.804
C3	O1	C4	91.190	C3	C2	C4	84.818
C3	C2	H5	115.340	C3	C2	H6	115.340
C4	C2	H5	115.340	C4	C2	H6	115.340
H5	C2	H6	109.147	H7	C3	H8	109.039
H9	C4	H10	109.039

	hartrees
Energy at 0K	-192.526206
Energy at 298.15K	-192.533509
HF Energy	-191.906234
Nuclear repulsion energy	127.725193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3161	3018
2	A'	3106	2966
3	A'	3098	2958
4	A'	3046	2908
5	A'	1589	1518
6	A'	1535	1466
7	A'	1398	1335
8	A'	1221	1166
9	A'	1168	1116
10	A'	1064	1016
11	A'	934	892
12	A'	861	822
13	A'	728	695
14	A'	108	103
15	A"	3104	2964
16	A"	3038	2900
17	A"	1560	1490
18	A"	1328	1268
19	A"	1290	1232
20	A"	1245	1188
21	A"	1168	1115
22	A"	1037	991
23	A"	971	927
24	A"	855	817

Atom	x (Å)	y (Å)	z (Å)
O1	0.212	-1.056	0.000
C2	-0.057	1.074	0.000
C3	-0.057	-0.067	1.034
C4	-0.057	-0.067	-1.034
H5	0.867	1.662	0.000
H6	-0.920	1.749	0.000
H7	0.728	-0.057	1.802
H8	-1.033	-0.241	1.514
H9	0.728	-0.057	-1.802
H10	-1.033	-0.241	-1.514

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1471	1.4560	1.4560	2.7961	3.0252	2.1242	2.1234	2.1242	2.1234
C2	2.1471		1.5401	1.5401	1.0956	1.0957	2.2683	2.2305	2.2683	2.2305
C3	1.4560	1.5401		2.0683	2.2169	2.2614	1.0985	1.1015	2.9432	2.7346
C4	1.4560	1.5401	2.0683		2.2169	2.2614	2.9432	2.7346	1.0985	1.1015
H5	2.7961	1.0956	2.2169	2.2169		1.7894	2.4950	3.0865	2.4950	3.0865
H6	3.0252	1.0957	2.2614	2.2614	1.7894		3.0378	2.5035	3.0378	2.5035
H7	2.1242	2.2683	1.0985	2.9432	2.4950	3.0378		1.7937	3.6049	3.7599
H8	2.1234	2.2305	1.1015	2.7346	3.0865	2.5035	1.7937		3.7599	3.0290
H9	2.1242	2.2683	2.9432	1.0985	2.4950	3.0378	3.6049	3.7599		1.7937
H10	2.1234	2.2305	2.7346	1.1015	3.0865	2.5035	3.7599	3.0290	1.7937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.512	O1	C3	H7	111.763
O1	C3	H8	111.499	O1	C4	C2	91.512
O1	C4	H9	111.763	O1	C4	H10	111.499
C2	C3	H7	117.578	C2	C3	H8	114.186
C2	C4	H9	117.578	C2	C4	H10	114.186
C3	O1	C4	90.514	C3	C2	C4	84.360
C3	C2	H5	113.442	C3	C2	H6	117.171
C4	C2	H5	113.442	C4	C2	H6	117.171
H5	C2	H6	109.489	H7	C3	H8	109.240
H9	C4	H10	109.240

All results from a given calculation for C3H6O (Oxetane)

using model chemistry: MP4/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)