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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	-192.803262
Energy at 298.15K
HF Energy	-191.981643
Nuclear repulsion energy	127.840339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3086	2983
2	A₁	3040	2939
3	A₁	1549	1497
4	A₁	1499	1449
5	A₁	1373	1327
6	A₁	1045	1010
7	A₁	925	894
8	A₁	806	780
9	A₂	3083	2981
10	A₂	1236	1195
11	A₂	1164	1125
12	A₂	830	803
13	B₁	3145	3040
14	B₁	3081	2979
15	B₁	1198	1159
16	B₁	1145	1107
17	B₁	758	733
18	B₁	78i	75i
19	B₂	3033	2933
20	B₂	1520	1470
21	B₂	1313	1269
22	B₂	1256	1214
23	B₂	1034	1000
24	B₂	946	914

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.074
C2	0.000	0.000	-1.077
C3	0.000	1.041	0.062
C4	0.000	-1.041	0.062
H5	0.891	0.000	-1.704
H6	-0.891	0.000	-1.704
H7	0.894	1.666	0.133
H8	-0.894	1.666	0.133
H9	-0.894	-1.666	0.133
H10	0.894	-1.666	0.133

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1514	1.4518	1.4518	2.9171	2.9171	2.1122	2.1122	2.1122	2.1122
C2	2.1514		1.5430	1.5430	1.0889	1.0889	2.2450	2.2450	2.2450	2.2450
C3	1.4518	1.5430		2.0815	2.2347	2.2347	1.0932	1.0932	2.8517	2.8517
C4	1.4518	1.5430	2.0815		2.2347	2.2347	2.8517	2.8517	1.0932	1.0932
H5	2.9171	1.0889	2.2347	2.2347		1.7814	2.4799	3.0551	3.0551	2.4799
H6	2.9171	1.0889	2.2347	2.2347	1.7814		3.0551	2.4799	2.4799	3.0551
H7	2.1122	2.2450	1.0932	2.8517	2.4799	3.0551		1.7871	3.7818	3.3329
H8	2.1122	2.2450	1.0932	2.8517	3.0551	2.4799	1.7871		3.3329	3.7818
H9	2.1122	2.2450	2.8517	1.0932	3.0551	2.4799	3.7818	3.3329		1.7871
H10	2.1122	2.2450	2.8517	1.0932	2.4799	3.0551	3.3329	3.7818	1.7871

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: QCISD(T)/aug-cc-pVTZ

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	91.789	O1	C3	H7	111.413
O1	C3	H8	111.413	O1	C4	C2	91.789
O1	C4	H9	111.413	O1	C4	H10	111.413
C2	C3	H7	115.721	C2	C3	H8	115.721
C2	C4	H9	115.721	C2	C4	H10	115.721
C3	O1	C4	91.594	C3	C2	C4	84.828
C3	C2	H5	115.133	C3	C2	H6	115.133
C4	C2	H5	115.133	C4	C2	H6	115.133
H5	C2	H6	109.761	H7	C3	H8	109.652
H9	C4	H10	109.652

	hartrees
Energy at 0K	-192.803333
Energy at 298.15K
HF Energy	-191.981373
Nuclear repulsion energy	127.968491

Atom	x (Å)	y (Å)	z (Å)
O1	-0.182	-1.058	0.000
C2	0.049	1.075	0.000
C3	0.049	-0.067	1.036
C4	0.049	-0.067	-1.036
H5	0.913	1.738	0.000
H6	-0.869	1.661	0.000
H7	1.013	-0.229	1.529
H8	-0.750	-0.065	1.779
H9	1.013	-0.229	-1.529
H10	-0.750	-0.065	-1.779

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1452	1.4523	1.4523	3.0022	2.8039	2.1104	2.1151	2.1104	2.1151
C2	2.1452		1.5419	1.5419	1.0888	1.0893	2.2292	2.2599	2.2292	2.2599
C3	1.4523	1.5419		2.0725	2.2529	2.2140	1.0947	1.0918	2.7454	2.9271
C4	1.4523	1.5419	2.0725		2.2529	2.2140	2.7454	2.9271	1.0947	1.0918
H5	3.0022	1.0888	2.2529	2.2529		1.7840	2.4934	3.0308	2.4934	3.0308
H6	2.8039	1.0893	2.2140	2.2140	1.7840		3.0748	2.4822	3.0748	2.4822
H7	2.1104	2.2292	1.0947	2.7454	2.4934	3.0748		1.7887	3.0586	3.7530
H8	2.1151	2.2599	1.0918	2.9271	3.0308	2.4822	1.7887		3.7530	3.5590
H9	2.1104	2.2292	2.7454	1.0947	2.4934	3.0748	3.0586	3.7530		1.7887
H10	2.1151	2.2599	2.9271	1.0918	3.0308	2.4822	3.7530	3.5590	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.473	O1	C3	H7	111.129
O1	C3	H8	111.693	O1	C4	C2	91.473
O1	C4	H9	111.129	O1	C4	H10	111.693
C2	C3	H7	114.374	C2	C3	H8	117.174
C2	C4	H9	114.374	C2	C4	H10	117.174
C3	O1	C4	91.040	C3	C2	C4	84.450
C3	C2	H5	116.778	C3	C2	H6	113.471
C4	C2	H5	116.778	C4	C2	H6	113.471
H5	C2	H6	109.987	H7	C3	H8	109.780
H9	C4	H10	109.780

All results from a given calculation for C3H6O (Oxetane)

using model chemistry: QCISD(T)/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)