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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	-192.639740
Energy at 298.15K
HF Energy	-191.932579
Nuclear repulsion energy	126.787605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3079	2991
2	A₁	3038	2951
3	A₁	1526	1482
4	A₁	1478	1435
5	A₁	1352	1314
6	A₁	1034	1005
7	A₁	911	885
8	A₁	803	780
9	A₂	3088	2999
10	A₂	1220	1185
11	A₂	1142	1109
12	A₂	819	796
13	B₁	3142	3051
14	B₁	3086	2997
15	B₁	1183	1149
16	B₁	1126	1093
17	B₁	750	728
18	B₁	86i	83i
19	B₂	3032	2945
20	B₂	1498	1455
21	B₂	1289	1252
22	B₂	1240	1204
23	B₂	1013	983
24	B₂	940	913

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.083
C2	0.000	0.000	-1.083
C3	0.000	1.050	0.061
C4	0.000	-1.050	0.061
H5	0.900	0.000	-1.717
H6	-0.900	0.000	-1.717
H7	0.903	1.680	0.135
H8	-0.903	1.680	0.135
H9	-0.903	-1.680	0.135
H10	0.903	-1.680	0.135

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1660	1.4647	1.4647	2.9408	2.9408	2.1302	2.1302	2.1302	2.1302
C2	2.1660		1.5528	1.5528	1.1006	1.1006	2.2639	2.2639	2.2639	2.2639
C3	1.4647	1.5528		2.0992	2.2523	2.2523	1.1044	1.1044	2.8766	2.8766
C4	1.4647	1.5528	2.0992		2.2523	2.2523	2.8766	2.8766	1.1044	1.1044
H5	2.9408	1.1006	2.2523	2.2523		1.7998	2.5010	3.0833	3.0833	2.5010
H6	2.9408	1.1006	2.2523	2.2523	1.7998		3.0833	2.5010	2.5010	3.0833
H7	2.1302	2.2639	1.1044	2.8766	2.5010	3.0833		1.8069	3.8159	3.3610
H8	2.1302	2.2639	1.1044	2.8766	3.0833	2.5010	1.8069		3.3610	3.8159
H9	2.1302	2.2639	2.8766	1.1044	3.0833	2.5010	3.8159	3.3610		1.8069
H10	2.1302	2.2639	2.8766	1.1044	2.5010	3.0833	3.3610	3.8159	1.8069

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: CCSD(T)=FULL/aug-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	91.702	O1	C3	H7	111.253
O1	C3	H8	111.253	O1	C4	C2	91.702
O1	C4	H9	111.253	O1	C4	H10	111.253
C2	C3	H7	115.826	C2	C3	H8	115.826
C2	C4	H9	115.826	C2	C4	H10	115.826
C3	O1	C4	91.545	C3	C2	C4	85.051
C3	C2	H5	115.109	C3	C2	H6	115.109
C4	C2	H5	115.109	C4	C2	H6	115.109
H5	C2	H6	109.692	H7	C3	H8	109.774
H9	C4	H10	109.774

	hartrees
Energy at 0K	-192.639846
Energy at 298.15K	-192.647108
HF Energy	-191.932247
Nuclear repulsion energy	126.949337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3142	3051
2	A'	3094	3005
3	A'	3076	2988
4	A'	3031	2943
5	A'	1526	1482
6	A'	1476	1433
7	A'	1351	1312
8	A'	1190	1155
9	A'	1135	1102
10	A'	1037	1007
11	A'	910	884
12	A'	841	817
13	A'	710	690
14	A'	105	102
15	A"	3095	3006
16	A"	3024	2937
17	A"	1497	1454
18	A"	1290	1253
19	A"	1247	1211
20	A"	1210	1175
21	A"	1138	1105
22	A"	1003	974
23	A"	942	915
24	A"	819	795

Atom	x (Å)	y (Å)	z (Å)
O1	0.202	-1.062	0.000
C2	-0.055	1.081	0.000
C3	-0.055	-0.067	1.044
C4	-0.055	-0.067	-1.044
H5	0.875	1.671	0.000
H6	-0.926	1.753	0.000
H7	0.744	-0.062	1.804
H8	-1.034	-0.244	1.528
H9	0.744	-0.062	-1.804
H10	-1.034	-0.244	-1.528

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1583	1.4650	1.4650	2.8143	3.0329	2.1333	2.1288	2.1333	2.1288
C2	2.1583		1.5515	1.5515	1.1009	1.1008	2.2803	2.2468	2.2803	2.2468
C3	1.4650	1.5515		2.0880	2.2299	2.2720	1.1031	1.1063	2.9584	2.7578
C4	1.4650	1.5515	2.0880		2.2299	2.2720	2.9584	2.7578	1.1031	1.1063
H5	2.8143	1.1009	2.2299	2.2299		1.8033	2.5047	3.1052	2.5047	3.1052
H6	3.0329	1.1008	2.2720	2.2720	1.8033		3.0562	2.5167	3.0562	2.5167
H7	2.1333	2.2803	1.1031	2.9584	2.5047	3.0562		1.8084	3.6088	3.7816
H8	2.1288	2.2468	1.1063	2.7578	3.1052	2.5167	1.8084		3.7816	3.0564
H9	2.1333	2.2803	2.9584	1.1031	2.5047	3.0562	3.6088	3.7816		1.8084
H10	2.1288	2.2468	2.7578	1.1063	3.1052	2.5167	3.7816	3.0564	1.8084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.320	O1	C3	H7	111.564
O1	C3	H8	110.996	O1	C4	C2	91.320
O1	C4	H9	111.564	O1	C4	H10	110.996
C2	C3	H7	117.411	C2	C3	H8	114.381
C2	C4	H9	117.411	C2	C4	H10	114.381
C3	O1	C4	90.893	C3	C2	C4	84.582
C3	C2	H5	113.344	C3	C2	H6	116.855
C4	C2	H5	113.344	C4	C2	H6	116.855
H5	C2	H6	109.974	H7	C3	H8	109.875
H9	C4	H10	109.875

All results from a given calculation for C3H6O (Oxetane)

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)