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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	-192.543331
Energy at 298.15K
HF Energy	-191.906984
Nuclear repulsion energy	127.686369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3096	3006
2	A₁	3050	2960
3	A₁	1591	1544
4	A₁	1536	1491
5	A₁	1403	1362
6	A₁	1065	1034
7	A₁	944	916
8	A₁	817	794
9	A₂	3090	2999
10	A₂	1254	1217
11	A₂	1176	1142
12	A₂	858	833
13	B₁	3152	3059
14	B₁	3089	2998
15	B₁	1216	1180
16	B₁	1162	1128
17	B₁	782	759
18	B₁	71i	69i
19	B₂	3041	2952
20	B₂	1562	1516
21	B₂	1329	1290
22	B₂	1287	1249
23	B₂	1058	1027
24	B₂	969	941

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.076
C2	0.000	0.000	-1.076
C3	0.000	1.039	0.062
C4	0.000	-1.039	0.062
H5	0.893	0.000	-1.711
H6	-0.893	0.000	-1.711
H7	0.896	1.673	0.131
H8	-0.896	1.673	0.131
H9	-0.896	-1.673	0.131
H10	0.896	-1.673	0.131

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1526	1.4519	1.4519	2.9269	2.9269	2.1205	2.1205	2.1205	2.1205
C2	2.1526		1.5412	1.5412	1.0955	1.0955	2.2491	2.2491	2.2491	2.2491
C3	1.4519	1.5412		2.0779	2.2407	2.2407	1.0996	1.0996	2.8571	2.8571
C4	1.4519	1.5412	2.0779		2.2407	2.2407	2.8571	2.8571	1.0996	1.0996
H5	2.9269	1.0955	2.2407	2.2407		1.7857	2.4882	3.0643	3.0643	2.4882
H6	2.9269	1.0955	2.2407	2.2407	1.7857		3.0643	2.4882	2.4882	3.0643
H7	2.1205	2.2491	1.0996	2.8571	2.4882	3.0643		1.7913	3.7958	3.3466
H8	2.1205	2.2491	1.0996	2.8571	3.0643	2.4882	1.7913		3.3466	3.7958
H9	2.1205	2.2491	2.8571	1.0996	3.0643	2.4882	3.7958	3.3466		1.7913
H10	2.1205	2.2491	2.8571	1.0996	2.4882	3.0643	3.3466	3.7958	1.7913

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: CCSD(T)=FULL/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	91.923	O1	C3	H7	111.675
O1	C3	H8	111.675	O1	C4	C2	91.923
O1	C4	H9	111.675	O1	C4	H10	111.675
C2	C3	H7	115.772	C2	C3	H8	115.772
C2	C4	H9	115.772	C2	C4	H10	115.772
C3	O1	C4	91.382	C3	C2	C4	84.772
C3	C2	H5	115.341	C3	C2	H6	115.341
C4	C2	H5	115.341	C4	C2	H6	115.341
H5	C2	H6	109.173	H7	C3	H8	109.073
H9	C4	H10	109.073

	hartrees
Energy at 0K	-192.543389
Energy at 298.15K	-192.550667
HF Energy	-191.906722
Nuclear repulsion energy	127.821665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3152	3059
2	A'	3099	3008
3	A'	3091	3001
4	A'	3043	2954
5	A'	1589	1543
6	A'	1535	1490
7	A'	1402	1361
8	A'	1221	1185
9	A'	1169	1135
10	A'	1067	1036
11	A'	942	914
12	A'	858	833
13	A'	741	719
14	A'	88	86
15	A"	3095	3005
16	A"	3035	2946
17	A"	1560	1515
18	A"	1329	1290
19	A"	1290	1253
20	A"	1246	1210
21	A"	1172	1137
22	A"	1050	1019
23	A"	970	942
24	A"	856	831

Atom	x (Å)	y (Å)	z (Å)
O1	0.178	-1.060	0.000
C2	-0.048	1.074	0.000
C3	-0.048	-0.067	1.035
C4	-0.048	-0.067	-1.035
H5	0.872	1.670	0.000
H6	-0.916	1.743	0.000
H7	0.756	-0.066	1.783
H8	-1.013	-0.222	1.541
H9	0.756	-0.066	-1.783
H10	-1.013	-0.222	-1.541

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1457	1.4522	1.4522	2.8165	3.0085	2.1216	2.1203	2.1216	2.1203
C2	2.1457		1.5400	1.5400	1.0957	1.0956	2.2641	2.2329	2.2641	2.2329
C3	1.4522	1.5400		2.0699	2.2206	2.2578	1.0985	1.1010	2.9305	2.7553
C4	1.4522	1.5400	2.0699		2.2206	2.2578	2.9305	2.7553	1.0985	1.1010
H5	2.8165	1.0957	2.2206	2.2206		1.7887	2.4912	3.0831	2.4912	3.0831
H6	3.0085	1.0956	2.2578	2.2578	1.7887		3.0411	2.4989	3.0411	2.4989
H7	2.1216	2.2641	1.0985	2.9305	2.4912	3.0411		1.7931	3.5659	3.7690
H8	2.1203	2.2329	1.1010	2.7553	3.0831	2.4989	1.7931		3.7690	3.0821
H9	2.1216	2.2641	2.9305	1.0985	2.4912	3.0411	3.5659	3.7690		1.7931
H10	2.1203	2.2329	2.7553	1.1010	3.0831	2.4989	3.7690	3.0821	1.7931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.584	O1	C3	H7	111.816
O1	C3	H8	111.550	O1	C4	C2	91.584
O1	C4	H9	111.816	O1	C4	H10	111.550
C2	C3	H7	117.226	C2	C3	H8	114.417
C2	C4	H9	117.226	C2	C4	H10	114.417
C3	O1	C4	90.905	C3	C2	C4	84.449
C3	C2	H5	113.748	C3	C2	H6	116.882
C4	C2	H5	113.748	C4	C2	H6	116.882
H5	C2	H6	109.423	H7	C3	H8	109.216
H9	C4	H10	109.216

All results from a given calculation for C3H6O (Oxetane)

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)