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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	-192.527200
Energy at 298.15K
HF Energy	-191.906775
Nuclear repulsion energy	127.563844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3097	3097
2	A₁	3051	3051
3	A₁	1590	1590
4	A₁	1536	1536
5	A₁	1402	1402
6	A₁	1063	1063
7	A₁	942	942
8	A₁	816	816
9	A₂	3091	3091
10	A₂	1253	1253
11	A₂	1173	1173
12	A₂	857	857
13	B₁	3151	3151
14	B₁	3090	3090
15	B₁	1215	1215
16	B₁	1160	1160
17	B₁	782	782
18	B₁	71i	71i
19	B₂	3043	3043
20	B₂	1562	1562
21	B₂	1327	1327
22	B₂	1285	1285
23	B₂	1055	1055
24	B₂	968	968

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.078
C2	0.000	0.000	-1.077
C3	0.000	1.040	0.062
C4	0.000	-1.040	0.062
H5	0.893	0.000	-1.712
H6	-0.893	0.000	-1.712
H7	0.896	1.674	0.131
H8	-0.896	1.674	0.131
H9	-0.896	-1.674	0.131
H10	0.896	-1.674	0.131

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1551	1.4539	1.4539	2.9295	2.9295	2.1221	2.1221	2.1221	2.1221
C2	2.1551		1.5428	1.5428	1.0957	1.0957	2.2506	2.2506	2.2506	2.2506
C3	1.4539	1.5428		2.0805	2.2423	2.2423	1.0997	1.0997	2.8595	2.8595
C4	1.4539	1.5428	2.0805		2.2423	2.2423	2.8595	2.8595	1.0997	1.0997
H5	2.9295	1.0957	2.2423	2.2423		1.7858	2.4900	3.0659	3.0659	2.4900
H6	2.9295	1.0957	2.2423	2.2423	1.7858		3.0659	2.4900	2.4900	3.0659
H7	2.1221	2.2506	1.0997	2.8595	2.4900	3.0659		1.7916	3.7980	3.3489
H8	2.1221	2.2506	1.0997	2.8595	3.0659	2.4900	1.7916		3.3489	3.7980
H9	2.1221	2.2506	2.8595	1.0997	3.0659	2.4900	3.7980	3.3489		1.7916
H10	2.1221	2.2506	2.8595	1.0997	2.4900	3.0659	3.3489	3.7980	1.7916

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: QCISD(TQ)/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	91.919	O1	C3	H7	111.658
O1	C3	H8	111.658	O1	C4	C2	91.919
O1	C4	H9	111.658	O1	C4	H10	111.658
C2	C3	H7	115.778	C2	C3	H8	115.778
C2	C4	H9	115.778	C2	C4	H10	115.778
C3	O1	C4	91.366	C3	C2	C4	84.796
C3	C2	H5	115.341	C3	C2	H6	115.341
C4	C2	H5	115.341	C4	C2	H6	115.341
H5	C2	H6	109.160	H7	C3	H8	109.091
H9	C4	H10	109.091

	hartrees
Energy at 0K	-192.527257
Energy at 298.15K
HF Energy	-191.906522
Nuclear repulsion energy	127.696777

Atom	x (Å)	y (Å)	z (Å)
O1	-0.176	-1.062	0.000
C2	0.048	1.075	0.000
C3	0.048	-0.066	1.036
C4	0.048	-0.066	-1.036
H5	0.916	1.743	0.000
H6	-0.872	1.672	0.000
H7	1.012	-0.221	1.544
H8	-0.758	-0.067	1.783
H9	1.012	-0.221	-1.544
H10	-0.758	-0.067	-1.783

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1483	1.4542	1.4542	3.0102	2.8205	2.1219	2.1232	2.1219	2.1232
C2	2.1483		1.5416	1.5416	1.0958	1.0959	2.2348	2.2654	2.2348	2.2654
C3	1.4542	1.5416		2.0726	2.2591	2.2226	1.1011	1.0986	2.7590	2.9323
C4	1.4542	1.5416	2.0726		2.2591	2.2226	2.7590	2.9323	1.1011	1.0986
H5	3.0102	1.0958	2.2591	2.2591		1.7889	2.5005	3.0428	2.5005	3.0428
H6	2.8205	1.0959	2.2226	2.2226	1.7889		3.0848	2.4930	3.0848	2.4930
H7	2.1219	2.2348	1.1011	2.7590	2.5005	3.0848		1.7933	3.0877	3.7719
H8	2.1232	2.2654	1.0986	2.9323	3.0428	2.4930	1.7933		3.7719	3.5661
H9	2.1219	2.2348	2.7590	1.1011	2.5005	3.0848	3.0877	3.7719		1.7933
H10	2.1232	2.2654	2.9323	1.0986	3.0428	2.4930	3.7719	3.5661	1.7933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.586	O1	C3	H7	111.532
O1	C3	H8	111.797	O1	C4	C2	91.586
O1	C4	H9	111.532	O1	C4	H10	111.797
C2	C3	H7	114.456	C2	C3	H8	117.208
C2	C4	H9	114.456	C2	C4	H10	117.208
C3	O1	C4	90.901	C3	C2	C4	84.476
C3	C2	H5	116.847	C3	C2	H6	113.777
C4	C2	H5	116.847	C4	C2	H6	113.777
H5	C2	H6	109.415	H7	C3	H8	109.225
H9	C4	H10	109.225

All results from a given calculation for C3H6O (Oxetane)

using model chemistry: QCISD(TQ)/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)