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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	-192.849140
Energy at 298.15K
HF Energy	-191.979890
Nuclear repulsion energy	128.498132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3111	2980
2	A₁	3065	2936
3	A₁	1563	1498
4	A₁	1510	1447
5	A₁	1397	1338
6	A₁	1061	1017
7	A₁	945	905
8	A₁	819	785
9	A₂	3088	2958
10	A₂	1248	1196
11	A₂	1183	1134
12	A₂	838	802
13	B₁	3151	3019
14	B₁	3086	2956
15	B₁	1213	1162
16	B₁	1161	1112
17	B₁	766	734
18	B₁	57i	55i
19	B₂	3057	2929
20	B₂	1535	1471
21	B₂	1330	1274
22	B₂	1270	1217
23	B₂	1057	1012
24	B₂	957	917

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.069
C2	0.000	0.000	-1.073
C3	0.000	1.034	0.063
C4	0.000	-1.034	0.063
H5	0.886	0.000	-1.697
H6	-0.886	0.000	-1.697
H7	0.888	1.659	0.129
H8	-0.888	1.659	0.129
H9	-0.888	-1.659	0.129
H10	0.888	-1.659	0.129

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1425	1.4426	1.4426	2.9046	2.9046	2.1035	2.1035	2.1035	2.1035
C2	2.1425		1.5364	1.5364	1.0838	1.0838	2.2331	2.2331	2.2331	2.2331
C3	1.4426	1.5364		2.0678	2.2254	2.2254	1.0882	1.0882	2.8363	2.8363
C4	1.4426	1.5364	2.0678		2.2254	2.2254	2.8363	2.8363	1.0882	1.0882
H5	2.9046	1.0838	2.2254	2.2254		1.7730	2.4669	3.0391	3.0391	2.4669
H6	2.9046	1.0838	2.2254	2.2254	1.7730		3.0391	2.4669	2.4669	3.0391
H7	2.1035	2.2331	1.0882	2.8363	2.4669	3.0391		1.7768	3.7635	3.3177
H8	2.1035	2.2331	1.0882	2.8363	3.0391	2.4669	1.7768		3.3177	3.7635
H9	2.1035	2.2331	2.8363	1.0882	3.0391	2.4669	3.7635	3.3177		1.7768
H10	2.1035	2.2331	2.8363	1.0882	2.4669	3.0391	3.3177	3.7635	1.7768

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: CCSD(T)=FULL/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	91.924	O1	C3	H7	111.674
O1	C3	H8	111.674	O1	C4	C2	91.924
O1	C4	H9	111.674	O1	C4	H10	111.674
C2	C3	H7	115.551	C2	C3	H8	115.551
C2	C4	H9	115.551	C2	C4	H10	115.551
C3	O1	C4	91.564	C3	C2	C4	84.589
C3	C2	H5	115.186	C3	C2	H6	115.186
C4	C2	H5	115.186	C4	C2	H6	115.186
H5	C2	H6	109.757	H7	C3	H8	109.451
H9	C4	H10	109.451

	hartrees
Energy at 0K	-192.849143
Energy at 298.15K	-192.856365
HF Energy	-191.979839
Nuclear repulsion energy	128.547738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3151	3018
2	A'	3110	2979
3	A'	3089	2959
4	A'	3061	2932
5	A'	1565	1499
6	A'	1510	1447
7	A'	1396	1337
8	A'	1216	1165
9	A'	1164	1115
10	A'	1063	1019
11	A'	944	905
12	A'	834	799
13	A'	755	723
14	A'	47	45
15	A"	3090	2960
16	A"	3054	2925
17	A"	1536	1471
18	A"	1331	1275
19	A"	1274	1220
20	A"	1247	1194
21	A"	1184	1134
22	A"	1055	1011
23	A"	959	919
24	A"	841	806

Atom	x (Å)	y (Å)	z (Å)
O1	-0.092	-1.065	0.000
C2	0.025	1.072	0.000
C3	0.025	-0.064	1.033
C4	0.025	-0.064	-1.033
H5	0.898	1.715	0.000
H6	-0.875	1.676	0.000
H7	0.952	-0.174	1.593
H8	-0.819	-0.092	1.718
H9	0.952	-0.174	-1.593
H10	-0.819	-0.092	-1.718

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1406	1.4426	1.4426	2.9507	2.8511	2.1026	2.1041	2.1026	2.1041
C2	2.1406		1.5357	1.5357	1.0838	1.0842	2.2251	2.2403	2.2251	2.2403
C3	1.4426	1.5357		2.0650	2.2345	2.2152	1.0891	1.0875	2.7864	2.8773
C4	1.4426	1.5357	2.0650		2.2345	2.2152	2.7864	2.8773	1.0891	1.0875
H5	2.9507	1.0838	2.2345	2.2345		1.7737	2.4714	3.0268	2.4714	3.0268
H6	2.8511	1.0842	2.2152	2.2152	1.7737		3.0501	2.4661	3.0501	2.4661
H7	2.1026	2.2251	1.0891	2.7864	2.4714	3.0501		1.7775	3.1853	3.7557
H8	2.1041	2.2403	1.0875	2.8773	3.0268	2.4661	1.7775		3.7557	3.4364
H9	2.1026	2.2251	2.7864	1.0891	2.4714	3.0501	3.1853	3.7557		1.7775
H10	2.1041	2.2403	2.8773	1.0875	3.0268	2.4661	3.7557	3.4364	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.847	O1	C3	H7	111.545
O1	C3	H8	111.773	O1	C4	C2	91.847
O1	C4	H9	111.545	O1	C4	H10	111.773
C2	C3	H7	114.867	C2	C3	H8	116.260
C2	C4	H9	114.867	C2	C4	H10	116.260
C3	O1	C4	91.408	C3	C2	C4	84.496
C3	C2	H5	116.017	C3	C2	H6	114.358
C4	C2	H5	116.017	C4	C2	H6	114.358
H5	C2	H6	109.801	H7	C3	H8	109.505
H9	C4	H10	109.505

All results from a given calculation for C3H6O (Oxetane)

using model chemistry: CCSD(T)=FULL/cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)