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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	-192.577017
Energy at 298.15K
HF Energy	-191.917020
Nuclear repulsion energy	127.803860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3140	2978
2	A₁	3089	2930
3	A₁	1597	1515
4	A₁	1540	1461
5	A₁	1412	1339
6	A₁	1063	1008
7	A₁	943	894
8	A₁	816	774
9	A₂	3133	2972
10	A₂	1259	1194
11	A₂	1180	1119
12	A₂	856	812
13	B₁	3201	3036
14	B₁	3133	2971
15	B₁	1218	1155
16	B₁	1163	1103
17	B₁	778	738
18	B₁	78i	74i
19	B₂	3081	2922
20	B₂	1568	1488
21	B₂	1334	1266
22	B₂	1290	1223
23	B₂	1056	1001
24	B₂	967	917

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.077
C2	0.000	0.000	-1.076
C3	0.000	1.039	0.062
C4	0.000	-1.039	0.062
H5	0.889	0.000	-1.706
H6	-0.889	0.000	-1.706
H7	0.891	1.671	0.128
H8	-0.891	1.671	0.128
H9	-0.891	-1.671	0.128
H10	0.891	-1.671	0.128

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1533	1.4526	1.4526	2.9218	2.9218	2.1181	2.1181	2.1181	2.1181
C2	2.1533		1.5416	1.5416	1.0895	1.0895	2.2439	2.2439	2.2439	2.2439
C3	1.4526	1.5416		2.0788	2.2357	2.2357	1.0939	1.0939	2.8537	2.8537
C4	1.4526	1.5416	2.0788		2.2357	2.2357	2.8537	2.8537	1.0939	1.0939
H5	2.9218	1.0895	2.2357	2.2357		1.7776	2.4811	3.0534	3.0534	2.4811
H6	2.9218	1.0895	2.2357	2.2357	1.7776		3.0534	2.4811	2.4811	3.0534
H7	2.1181	2.2439	1.0939	2.8537	2.4811	3.0534		1.7817	3.7870	3.3417
H8	2.1181	2.2439	1.0939	2.8537	3.0534	2.4811	1.7817		3.3417	3.7870
H9	2.1181	2.2439	2.8537	1.0939	3.0534	2.4811	3.7870	3.3417		1.7817
H10	2.1181	2.2439	2.8537	1.0939	2.4811	3.0534	3.3417	3.7870	1.7817

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: CCSD(T)/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	111.787
O1	C3	H8	111.787	O1	C4	C2	91.919
O1	C4	H9	111.787	O1	C4	H10	111.787
C2	C3	H7	115.689	C2	C3	H8	115.689
C2	C4	H9	115.689	C2	C4	H10	115.689
C3	O1	C4	91.374	C3	C2	C4	84.788
C3	C2	H5	115.284	C3	C2	H6	115.284
C4	C2	H5	115.284	C4	C2	H6	115.284
H5	C2	H6	109.335	H7	C3	H8	109.048
H9	C4	H10	109.048

	hartrees
Energy at 0K	-192.577091
Energy at 298.15K	-192.584394
HF Energy	-191.916725
Nuclear repulsion energy	127.955262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3201	3036
2	A'	3142	2980
3	A'	3135	2973
4	A'	3083	2924
5	A'	1596	1514
6	A'	1539	1460
7	A'	1410	1337
8	A'	1224	1161
9	A'	1172	1111
10	A'	1066	1011
11	A'	940	892
12	A'	859	815
13	A'	734	697
14	A'	97	92
15	A"	3139	2977
16	A"	3075	2916
17	A"	1567	1487
18	A"	1336	1267
19	A"	1294	1227
20	A"	1252	1187
21	A"	1175	1114
22	A"	1047	993
23	A"	968	918
24	A"	855	811

Atom	x (Å)	y (Å)	z (Å)
O1	-0.188	-1.058	0.000
C2	0.051	1.074	0.000
C3	0.051	-0.067	1.035
C4	0.051	-0.067	-1.035
H5	0.913	1.740	0.000
H6	-0.866	1.663	0.000
H7	1.015	-0.225	1.530
H8	-0.742	-0.061	1.786
H9	1.015	-0.225	-1.530
H10	-0.742	-0.061	-1.786

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1455	1.4529	1.4529	3.0074	2.8042	2.1176	2.1195	2.1176	2.1195
C2	2.1455		1.5402	1.5402	1.0896	1.0897	2.2265	2.2602	2.2265	2.2602
C3	1.4529	1.5402		2.0698	2.2539	2.2144	1.0955	1.0927	2.7449	2.9307
C4	1.4529	1.5402	2.0698		2.2539	2.2144	2.7449	2.9307	1.0955	1.0927
H5	3.0074	1.0896	2.2539	2.2539		1.7806	2.4926	3.0292	2.4926	3.0292
H6	2.8042	1.0897	2.2144	2.2144	1.7806		3.0729	2.4856	3.0729	2.4856
H7	2.1176	2.2265	1.0955	2.7449	2.4926	3.0729		1.7836	3.0603	3.7570
H8	2.1195	2.2602	1.0927	2.9307	3.0292	2.4856	1.7836		3.7570	3.5727
H9	2.1176	2.2265	2.7449	1.0955	2.4926	3.0729	3.0603	3.7570		1.7836
H10	2.1195	2.2602	2.9307	1.0927	3.0292	2.4856	3.7570	3.5727	1.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.533	O1	C3	H7	111.631
O1	C3	H8	111.962	O1	C4	C2	91.533
O1	C4	H9	111.631	O1	C4	H10	111.962
C2	C3	H7	114.234	C2	C3	H8	117.271
C2	C4	H9	114.234	C2	C4	H10	117.271
C3	O1	C4	90.843	C3	C2	C4	84.429
C3	C2	H5	116.938	C3	C2	H6	113.594
C4	C2	H5	116.938	C4	C2	H6	113.594
H5	C2	H6	109.576	H7	C3	H8	109.198
H9	C4	H10	109.198

All results from a given calculation for C3H6O (Oxetane)

using model chemistry: CCSD(T)/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)