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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	-192.609109
Energy at 298.15K
HF Energy	-191.947169
Nuclear repulsion energy	127.699980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3070	2956
2	A₁	3026	2913
3	A₁	1569	1511
4	A₁	1518	1462
5	A₁	1399	1347
6	A₁	1058	1019
7	A₁	941	906
8	A₁	820	790
9	A₂	3069	2954
10	A₂	1246	1199
11	A₂	1176	1132
12	A₂	845	814
13	B₁	3129	3013
14	B₁	3066	2952
15	B₁	1207	1162
16	B₁	1160	1117
17	B₁	769	740
18	B₁	39i	38i
19	B₂	3017	2905
20	B₂	1541	1484
21	B₂	1323	1274
22	B₂	1268	1221
23	B₂	1052	1013
24	B₂	957	921

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.076
C2	0.000	0.000	-1.082
C3	0.000	1.037	0.065
C4	0.000	-1.037	0.065
H5	0.895	0.000	-1.713
H6	-0.895	0.000	-1.713
H7	0.898	1.668	0.133
H8	-0.898	1.668	0.133
H9	-0.898	-1.668	0.133
H10	0.898	-1.668	0.133

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1574	1.4485	1.4485	2.9286	2.9286	2.1159	2.1159	2.1159	2.1159
C2	2.1574		1.5460	1.5460	1.0952	1.0952	2.2503	2.2503	2.2503	2.2503
C3	1.4485	1.5460		2.0745	2.2442	2.2442	1.0993	1.0993	2.8512	2.8512
C4	1.4485	1.5460	2.0745		2.2442	2.2442	2.8512	2.8512	1.0993	1.0993
H5	2.9286	1.0952	2.2442	2.2442		1.7903	2.4878	3.0665	3.0665	2.4878
H6	2.9286	1.0952	2.2442	2.2442	1.7903		3.0665	2.4878	2.4878	3.0665
H7	2.1159	2.2503	1.0993	2.8512	2.4878	3.0665		1.7953	3.7885	3.3361
H8	2.1159	2.2503	1.0993	2.8512	3.0665	2.4878	1.7953		3.3361	3.7885
H9	2.1159	2.2503	2.8512	1.0993	3.0665	2.4878	3.7885	3.3361		1.7953
H10	2.1159	2.2503	2.8512	1.0993	2.4878	3.0665	3.3361	3.7885	1.7953

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: QCISD(T)/6-311G*

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	92.127	O1	C3	H7	111.565
O1	C3	H8	111.565	O1	C4	C2	92.127
O1	C4	H9	111.565	O1	C4	H10	111.565
C2	C3	H7	115.536	C2	C3	H8	115.536
C2	C4	H9	115.536	C2	C4	H10	115.536
C3	O1	C4	91.468	C3	C2	C4	84.278
C3	C2	H5	115.292	C3	C2	H6	115.292
C4	C2	H5	115.292	C4	C2	H6	115.292
H5	C2	H6	109.638	H7	C3	H8	109.493
H9	C4	H10	109.493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3130	3013
2	A'	3071	2957
3	A'	3067	2953
4	A'	3025	2912
5	A'	1570	1511
6	A'	1518	1461
7	A'	1398	1346
8	A'	1208	1163
9	A'	1161	1118
10	A'	1059	1020
11	A'	940	906
12	A'	828	797
13	A'	761	733
14	A'	22	21
15	A"	3070	2955
16	A"	3016	2904
17	A"	1541	1484
18	A"	1323	1274
19	A"	1269	1222
20	A"	1244	1198
21	A"	1175	1132
22	A"	1052	1012
23	A"	958	922
24	A"	846	815

Atom	x (Å)	y (Å)	z (Å)
O1	0.067	-1.073	0.000
C2	-0.018	1.081	0.000
C3	-0.018	-0.065	1.037
C4	-0.018	-0.065	-1.037
H5	0.886	1.699	0.000
H6	-0.904	1.725	0.000
H7	0.848	-0.106	1.712
H8	-0.945	-0.164	1.621
H9	0.848	-0.106	-1.712
H10	-0.945	-0.164	-1.621

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1562	1.4484	1.4484	2.8906	2.9620	2.1156	2.1161	2.1156	2.1161
C2	2.1562		1.5457	1.5457	1.0952	1.0951	2.2560	2.2442	2.2560	2.2442
C3	1.4484	1.5457		2.0732	2.2371	2.2505	1.0987	1.0998	2.8820	2.8161
C4	1.4484	1.5457	2.0732		2.2371	2.2505	2.8820	2.8161	1.0987	1.0998
H5	2.8906	1.0952	2.2371	2.2371		1.7906	2.4878	3.0741	2.4878	3.0741
H6	2.9620	1.0951	2.2505	2.2505	1.7906		3.0580	2.4894	3.0580	2.4894
H7	2.1156	2.2560	1.0987	2.8820	2.4878	3.0580		1.7955	3.4239	3.7846
H8	2.1161	2.2442	1.0998	2.8161	3.0741	2.4894	1.7955		3.7846	3.2418
H9	2.1156	2.2560	2.8820	1.0987	2.4878	3.0580	3.4239	3.7846		1.7955
H10	2.1161	2.2442	2.8161	1.0998	3.0741	2.4894	3.7846	3.2418	1.7955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	92.076	O1	C3	H7	111.578
O1	C3	H8	111.554	O1	C4	C2	92.076
O1	C4	H9	111.578	O1	C4	H10	111.554
C2	C3	H7	116.083	C2	C3	H8	115.015
C2	C4	H9	116.083	C2	C4	H10	115.015
C3	O1	C4	91.400	C3	C2	C4	84.236
C3	C2	H5	114.722	C3	C2	H6	115.854
C4	C2	H5	114.722	C4	C2	H6	115.854
H5	C2	H6	109.673	H7	C3	H8	109.506
H9	C4	H10	109.506

All results from a given calculation for C3H6O (Oxetane)

using model chemistry: QCISD(T)/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)