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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	-192.769935
Energy at 298.15K
HF Energy	-191.982493
Nuclear repulsion energy	128.307916

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.068
C2	0.000	0.000	-1.075
C3	0.000	1.036	0.064
C4	0.000	-1.036	0.064
H5	0.889	0.000	-1.701
H6	-0.889	0.000	-1.701
H7	0.891	1.662	0.135
H8	-0.891	1.662	0.135
H9	-0.891	-1.662	0.135
H10	0.891	-1.662	0.135

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1425	1.4428	1.4428	2.9074	2.9074	2.1042	2.1042	2.1042	2.1042
C2	2.1425		1.5399	1.5399	1.0869	1.0869	2.2404	2.2404	2.2404	2.2404
C3	1.4428	1.5399		2.0730	2.2311	2.2311	1.0911	1.0911	2.8429	2.8429
C4	1.4428	1.5399	2.0730		2.2311	2.2311	2.8429	2.8429	1.0911	1.0911
H5	2.9074	1.0869	2.2311	2.2311		1.7774	2.4761	3.0493	3.0493	2.4761
H6	2.9074	1.0869	2.2311	2.2311	1.7774		3.0493	2.4761	2.4761	3.0493
H7	2.1042	2.2404	1.0911	2.8429	2.4761	3.0493		1.7822	3.7719	3.3244
H8	2.1042	2.2404	1.0911	2.8429	3.0493	2.4761	1.7822		3.3244	3.7719
H9	2.1042	2.2404	2.8429	1.0911	3.0493	2.4761	3.7719	3.3244		1.7822
H10	2.1042	2.2404	2.8429	1.0911	2.4761	3.0493	3.3244	3.7719	1.7822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.772	O1	C3	H7	111.526
O1	C3	H8	111.526	O1	C4	C2	91.772
O1	C4	H9	111.526	O1	C4	H10	111.526
C2	C3	H7	115.713	C2	C3	H8	115.713
C2	C4	H9	115.713	C2	C4	H10	115.713
C3	O1	C4	91.842	C3	C2	C4	84.615
C3	C2	H5	115.201	C3	C2	H6	115.201
C4	C2	H5	115.201	C4	C2	H6	115.201
H5	C2	H6	109.696	H7	C3	H8	109.508
H9	C4	H10	109.508

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: CCSD/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-192.769955
Energy at 298.15K
HF Energy	-191.982386
Nuclear repulsion energy	128.383353

Atom	x (Å)	y (Å)	z (Å)
O1	0.132	-1.059	0.000
C2	-0.036	1.073	0.000
C3	-0.036	-0.067	1.034
C4	-0.036	-0.067	-1.034
H5	0.873	1.671	0.000
H6	-0.905	1.725	0.000
H7	0.790	-0.083	1.746
H8	-0.980	-0.201	1.566
H9	0.790	-0.083	-1.746
H10	-0.980	-0.201	-1.566

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1388	1.4429	1.4429	2.8288	2.9709	2.1061	2.1029	2.1061	2.1029
C2	2.1388		1.5392	1.5392	1.0872	1.0868	2.2511	2.2290	2.2511	2.2290
C3	1.4429	1.5392		2.0684	2.2168	2.2442	1.0901	1.0921	2.9005	2.7693
C4	1.4429	1.5392	2.0684		2.2168	2.2442	2.9005	2.7693	1.0901	1.0921
H5	2.8288	1.0872	2.2168	2.2168		1.7786	2.4764	3.0643	2.4764	3.0643
H6	2.9709	1.0868	2.2442	2.2442	1.7786		3.0316	2.4837	3.0316	2.4837
H7	2.1061	2.2511	1.0901	2.9005	2.4764	3.0316		1.7828	3.4928	3.7570
H8	2.1029	2.2290	1.0921	2.7693	3.0643	2.4837	1.7828		3.7570	3.1312
H9	2.1061	2.2511	2.9005	1.0901	2.4764	3.0316	3.4928	3.7570		1.7828
H10	2.1029	2.2290	2.7693	1.0921	3.0643	2.4837	3.7570	3.1312	1.7828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.591	O1	C3	H7	111.743
O1	C3	H8	111.354	O1	C4	C2	91.591
O1	C4	H9	111.743	O1	C4	H10	111.354
C2	C3	H7	116.735	C2	C3	H8	114.730
C2	C4	H9	116.735	C2	C4	H10	114.730
C3	O1	C4	91.569	C3	C2	C4	84.425
C3	C2	H5	114.029	C3	C2	H6	116.374
C4	C2	H5	114.029	C4	C2	H6	116.374
H5	C2	H6	109.795	H7	C3	H8	109.565
H9	C4	H10	109.565

All results from a given calculation for C3H6O (Oxetane)

using model chemistry: CCSD/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)