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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	-192.879833
Energy at 298.15K
HF Energy	-191.982011
Nuclear repulsion energy	128.188158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3095	3000
2	A₁	3056	2962
3	A₁	1562	1514
4	A₁	1512	1466
5	A₁	1379	1337
6	A₁	1051	1018
7	A₁	920	892
8	A₁	801	777
9	A₂	3088	2994
10	A₂	1259	1221
11	A₂	1175	1139
12	A₂	841	815
13	B₁	3149	3052
14	B₁	3087	2993
15	B₁	1217	1180
16	B₁	1147	1112
17	B₁	766	742
18	B₁	93i	90i
19	B₂	3048	2954
20	B₂	1531	1484
21	B₂	1323	1282
22	B₂	1267	1228
23	B₂	1028	997
24	B₂	959	929

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.073
C2	0.000	0.000	-1.072
C3	0.000	1.038	0.060
C4	0.000	-1.038	0.060
H5	0.890	0.000	-1.696
H6	-0.890	0.000	-1.696
H7	0.893	1.660	0.129
H8	-0.893	1.660	0.129
H9	-0.893	-1.660	0.129
H10	0.893	-1.660	0.129

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1454	1.4506	1.4506	2.9087	2.9087	2.1082	2.1082	2.1082	2.1082
C2	2.1454		1.5356	1.5356	1.0865	1.0865	2.2352	2.2352	2.2352	2.2352
C3	1.4506	1.5356		2.0754	2.2250	2.2250	1.0904	1.0904	2.8425	2.8425
C4	1.4506	1.5356	2.0754		2.2250	2.2250	2.8425	2.8425	1.0904	1.0904
H5	2.9087	1.0865	2.2250	2.2250		1.7790	2.4673	3.0436	3.0436	2.4673
H6	2.9087	1.0865	2.2250	2.2250	1.7790		3.0436	2.4673	2.4673	3.0436
H7	2.1082	2.2352	1.0904	2.8425	2.4673	3.0436		1.7852	3.7698	3.3203
H8	2.1082	2.2352	1.0904	2.8425	3.0436	2.4673	1.7852		3.3203	3.7698
H9	2.1082	2.2352	2.8425	1.0904	3.0436	2.4673	3.7698	3.3203		1.7852
H10	2.1082	2.2352	2.8425	1.0904	2.4673	3.0436	3.3203	3.7698	1.7852

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: MP4=FULL/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	91.811	O1	C3	H7	111.339
O1	C3	H8	111.339	O1	C4	C2	91.811
O1	C4	H9	111.339	O1	C4	H10	111.339
C2	C3	H7	115.639	C2	C3	H8	115.639
C2	C4	H9	115.639	C2	C4	H10	115.639
C3	O1	C4	91.348	C3	C2	C4	85.030
C3	C2	H5	115.041	C3	C2	H6	115.041
C4	C2	H5	115.041	C4	C2	H6	115.041
H5	C2	H6	109.909	H7	C3	H8	109.886
H9	C4	H10	109.886

	hartrees
Energy at 0K	-192.879977
Energy at 298.15K
HF Energy	-191.981608
Nuclear repulsion energy	128.358540

Atom	x (Å)	y (Å)	z (Å)
O1	0.212	-1.051	0.000
C2	-0.058	1.069	0.000
C3	-0.058	-0.066	1.032
C4	-0.058	-0.066	-1.032
H5	0.863	1.647	0.000
H6	-0.916	1.735	0.000
H7	0.724	-0.054	1.789
H8	-1.029	-0.244	1.498
H9	0.724	-0.054	-1.789
H10	-1.029	-0.244	-1.498

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1374	1.4514	1.4514	2.7753	3.0058	2.1111	2.1062	2.1111	2.1062
C2	2.1374		1.5341	1.5341	1.0870	1.0864	2.2526	2.2166	2.2526	2.2166
C3	1.4514	1.5341		2.0630	2.2015	2.2462	1.0888	1.0923	2.9270	2.7156
C4	1.4514	1.5341	2.0630		2.2015	2.2462	2.9270	2.7156	1.0888	1.0923
H5	2.7753	1.0870	2.2015	2.2015		1.7818	2.4725	3.0661	2.4725	3.0661
H6	3.0058	1.0864	2.2462	2.2462	1.7818		3.0154	2.4847	3.0154	2.4847
H7	2.1111	2.2526	1.0888	2.9270	2.4725	3.0154		1.7874	3.5782	3.7304
H8	2.1062	2.2166	1.0923	2.7156	3.0661	2.4847	1.7874		3.7304	2.9962
H9	2.1111	2.2526	2.9270	1.0888	2.4725	3.0154	3.5782	3.7304		1.7874
H10	2.1062	2.2166	2.7156	1.0923	3.0661	2.4847	3.7304	2.9962	1.7874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.396	O1	C3	H7	111.627
O1	C3	H8	111.003	O1	C4	C2	91.396
O1	C4	H9	111.627	O1	C4	H10	111.003
C2	C3	H7	117.363	C2	C3	H8	114.066
C2	C4	H9	117.363	C2	C4	H10	114.066
C3	O1	C4	90.584	C3	C2	C4	84.502
C3	C2	H5	113.155	C3	C2	H6	116.966
C4	C2	H5	113.155	C4	C2	H6	116.966
H5	C2	H6	110.132	H7	C3	H8	110.075
H9	C4	H10	110.075

All results from a given calculation for C3H6O (Oxetane)

using model chemistry: MP4=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)