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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	-192.584404
Energy at 298.15K
HF Energy	-191.919924
Nuclear repulsion energy	127.287362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3091	3026
2	A₁	3038	2973
3	A₁	1537	1505
4	A₁	1478	1446
5	A₁	1382	1353
6	A₁	1056	1033
7	A₁	940	920
8	A₁	824	806
9	A₂	3080	3015
10	A₂	1225	1199
11	A₂	1164	1139
12	A₂	832	814
13	B₁	3154	3087
14	B₁	3079	3014
15	B₁	1186	1161
16	B₁	1144	1120
17	B₁	756	740
18	B₁	34i	34i
19	B₂	3028	2964
20	B₂	1507	1475
21	B₂	1307	1280
22	B₂	1256	1230
23	B₂	1054	1031
24	B₂	951	931

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.076
C2	0.000	0.000	-1.083
C3	0.000	1.040	0.067
C4	0.000	-1.040	0.067
H5	0.901	0.000	-1.719
H6	-0.901	0.000	-1.719
H7	0.902	1.682	0.132
H8	-0.902	1.682	0.132
H9	-0.902	-1.682	0.132
H10	0.902	-1.682	0.132

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1584	1.4490	1.4490	2.9366	2.9366	2.1289	2.1289	2.1289	2.1289
C2	2.1584		1.5505	1.5505	1.1033	1.1033	2.2618	2.2618	2.2618	2.2618
C3	1.4490	1.5505		2.0806	2.2550	2.2550	1.1084	1.1084	2.8682	2.8682
C4	1.4490	1.5505	2.0806		2.2550	2.2550	2.8682	2.8682	1.1084	1.1084
H5	2.9366	1.1033	2.2550	2.2550		1.8024	2.5008	3.0830	3.0830	2.5008
H6	2.9366	1.1033	2.2550	2.2550	1.8024		3.0830	2.5008	2.5008	3.0830
H7	2.1289	2.2618	1.1084	2.8682	2.5008	3.0830		1.8035	3.8163	3.3632
H8	2.1289	2.2618	1.1084	2.8682	3.0830	2.5008	1.8035		3.3632	3.8163
H9	2.1289	2.2618	2.8682	1.1084	3.0830	2.5008	3.8163	3.3632		1.8035
H10	2.1289	2.2618	2.8682	1.1084	2.5008	3.0830	3.3632	3.8163	1.8035

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: CCSD(T)/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	91.974	O1	C3	H7	112.008
O1	C3	H8	112.008	O1	C4	C2	91.974
O1	C4	H9	112.008	O1	C4	H10	112.008
C2	C3	H7	115.561	C2	C3	H8	115.561
C2	C4	H9	115.561	C2	C4	H10	115.561
C3	O1	C4	91.771	C3	C2	C4	84.281
C3	C2	H5	115.327	C3	C2	H6	115.327
C4	C2	H5	115.327	C4	C2	H6	115.327
H5	C2	H6	109.534	H7	C3	H8	108.888
H9	C4	H10	108.888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3155	3088
2	A'	3092	3027
3	A'	3080	3015
4	A'	3037	2973
5	A'	1537	1505
6	A'	1477	1446
7	A'	1382	1353
8	A'	1187	1162
9	A'	1145	1120
10	A'	1056	1033
11	A'	939	919
12	A'	828	810
13	A'	751	735
14	A'	11i	11i
15	A"	3081	3016
16	A"	3028	2964
17	A"	1507	1475
18	A"	1307	1279
19	A"	1256	1230
20	A"	1224	1198
21	A"	1163	1139
22	A"	1053	1031
23	A"	951	931
24	A"	831	814

Atom	x (Å)	y (Å)	z (Å)
O1	-0.052	-1.074	0.000
C2	0.014	1.083	0.000
C3	0.014	-0.067	1.040
C4	0.014	-0.067	-1.040
H5	0.906	1.731	0.000
H6	-0.896	1.707	0.000
H7	0.939	-0.156	1.645
H8	-0.863	-0.110	1.716
H9	0.939	-0.156	-1.645
H10	-0.863	-0.110	-1.716

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1581	1.4490	1.4490	2.9648	2.9061	2.1286	2.1285	2.1286	2.1285
C2	2.1581		1.5504	1.5504	1.1032	1.1033	2.2573	2.2661	2.2573	2.2661
C3	1.4490	1.5504		2.0796	2.2611	2.2485	1.1088	1.1079	2.8409	2.8919
C4	1.4490	1.5504	2.0796		2.2611	2.2485	2.8409	2.8919	1.1088	1.1079
H5	2.9648	1.1032	2.2611	2.2611		1.8026	2.5036	3.0765	2.5036	3.0765
H6	2.9061	1.1033	2.2485	2.2485	1.8026		3.0889	2.4990	3.0889	2.4990
H7	2.1286	2.2573	1.1088	2.8409	2.5036	3.0889		1.8038	3.2896	3.8133
H8	2.1285	2.2661	1.1079	2.8919	3.0765	2.4990	1.8038		3.8133	3.4313
H9	2.1286	2.2573	2.8409	1.1088	2.5036	3.0889	3.2896	3.8133		1.8038
H10	2.1285	2.2661	2.8919	1.1079	3.0765	2.4990	3.8133	3.4313	1.8038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.962	O1	C3	H7	111.964
O1	C3	H8	112.013	O1	C4	C2	91.962
O1	C4	H9	111.964	O1	C4	H10	112.013
C2	C3	H7	115.162	C2	C3	H8	115.966
C2	C4	H9	115.162	C2	C4	H10	115.966
C3	O1	C4	91.714	C3	C2	C4	84.236
C3	C2	H5	115.854	C3	C2	H6	114.795
C4	C2	H5	115.854	C4	C2	H6	114.795
H5	C2	H6	109.564	H7	C3	H8	108.922
H9	C4	H10	108.922

All results from a given calculation for C3H6O (Oxetane)

using model chemistry: CCSD(T)/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)