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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	-192.526611
Energy at 298.15K
HF Energy	-191.906783
Nuclear repulsion energy	127.573121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3096	2978
2	A₁	3049	2934
3	A₁	1590	1530
4	A₁	1536	1478
5	A₁	1402	1348
6	A₁	1063	1023
7	A₁	942	906
8	A₁	815	784
9	A₂	3089	2972
10	A₂	1252	1205
11	A₂	1174	1129
12	A₂	857	824
13	B₁	3151	3031
14	B₁	3088	2971
15	B₁	1215	1169
16	B₁	1160	1116
17	B₁	782	752
18	B₁	74i	71i
19	B₂	3041	2925
20	B₂	1561	1502
21	B₂	1327	1276
22	B₂	1285	1236
23	B₂	1055	1015
24	B₂	967	931

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.078
C2	0.000	0.000	-1.077
C3	0.000	1.040	0.062
C4	0.000	-1.040	0.062
H5	0.893	0.000	-1.712
H6	-0.893	0.000	-1.712
H7	0.896	1.675	0.131
H8	-0.896	1.675	0.131
H9	-0.896	-1.675	0.131
H10	0.896	-1.675	0.131

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1549	1.4536	1.4536	2.9294	2.9294	2.1221	2.1221	2.1221	2.1221
C2	2.1549		1.5428	1.5428	1.0958	1.0958	2.2508	2.2508	2.2508	2.2508
C3	1.4536	1.5428		2.0802	2.2424	2.2424	1.0999	1.0999	2.8594	2.8594
C4	1.4536	1.5428	2.0802		2.2424	2.2424	2.8594	2.8594	1.0999	1.0999
H5	2.9294	1.0958	2.2424	2.2424		1.7860	2.4902	3.0661	3.0661	2.4902
H6	2.9294	1.0958	2.2424	2.2424	1.7860		3.0661	2.4902	2.4902	3.0661
H7	2.1221	2.2508	1.0999	2.8594	2.4902	3.0661		1.7918	3.7982	3.3490
H8	2.1221	2.2508	1.0999	2.8594	3.0661	2.4902	1.7918		3.3490	3.7982
H9	2.1221	2.2508	2.8594	1.0999	3.0661	2.4902	3.7982	3.3490		1.7918
H10	2.1221	2.2508	2.8594	1.0999	2.4902	3.0661	3.3490	3.7982	1.7918

All results from a given calculation for C₃H₆O (Oxetane)

using model chemistry: CCSD(T)/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	91.922	O1	C3	H7	111.664
O1	C3	H8	111.664	O1	C4	C2	91.922
O1	C4	H9	111.664	O1	C4	H10	111.664
C2	C3	H7	115.779	C2	C3	H8	115.779
C2	C4	H9	115.779	C2	C4	H10	115.779
C3	O1	C4	91.375	C3	C2	C4	84.780
C3	C2	H5	115.344	C3	C2	H6	115.344
C4	C2	H5	115.344	C4	C2	H6	115.344
H5	C2	H6	109.162	H7	C3	H8	109.077
H9	C4	H10	109.077

	hartrees
Energy at 0K	-192.526678
Energy at 298.15K	-192.533962
HF Energy	-191.906504
Nuclear repulsion energy	127.713989

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3151	3031
2	A'	3098	2980
3	A'	3090	2973
4	A'	3043	2927
5	A'	1589	1529
6	A'	1534	1476
7	A'	1400	1347
8	A'	1219	1173
9	A'	1168	1124
10	A'	1065	1025
11	A'	940	904
12	A'	857	825
13	A'	738	711
14	A'	93	90
15	A"	3094	2977
16	A"	3035	2920
17	A"	1560	1501
18	A"	1327	1277
19	A"	1288	1240
20	A"	1245	1198
21	A"	1169	1125
22	A"	1047	1007
23	A"	969	932
24	A"	855	823

Atom	x (Å)	y (Å)	z (Å)
O1	-0.182	-1.060	0.000
C2	0.049	1.075	0.000
C3	0.049	-0.067	1.036
C4	0.049	-0.067	-1.036
H5	0.917	1.744	0.000
H6	-0.871	1.670	0.000
H7	1.016	-0.224	1.539
H8	-0.754	-0.066	1.786
H9	1.016	-0.224	-1.539
H10	-0.754	-0.066	-1.786

	O1	C2	C3	C4	H5	H6	H7	H8	H9	H10
O1		2.1476	1.4539	1.4539	3.0122	2.8164	2.1220	2.1231	2.1220	2.1231
C2	2.1476		1.5415	1.5415	1.0960	1.0960	2.2342	2.2661	2.2342	2.2661
C3	1.4539	1.5415		2.0718	2.2596	2.2219	1.1014	1.0988	2.7552	2.9341
C4	1.4539	1.5415	2.0718		2.2596	2.2219	2.7552	2.9341	1.1014	1.0988
H5	3.0122	1.0960	2.2596	2.2596		1.7892	2.5009	3.0424	2.5009	3.0424
H6	2.8164	1.0960	2.2219	2.2219	1.7892		3.0853	2.4936	3.0853	2.4936
H7	2.1220	2.2342	1.1014	2.7552	2.5009	3.0853		1.7937	3.0785	3.7704
H8	2.1231	2.2661	1.0988	2.9341	3.0424	2.4936	1.7937		3.7704	3.5726
H9	2.1220	2.2342	2.7552	1.1014	2.5009	3.0853	3.0785	3.7704		1.7937
H10	2.1231	2.2661	2.9341	1.0988	3.0424	2.4936	3.7704	3.5726	1.7937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C2	91.565	O1	C3	H7	111.544
O1	C3	H8	111.802	O1	C4	C2	91.565
O1	C4	H9	111.544	O1	C4	H10	111.802
C2	C3	H7	114.396	C2	C3	H8	117.268
C2	C4	H9	114.396	C2	C4	H10	117.268
C3	O1	C4	90.880	C3	C2	C4	84.447
C3	C2	H5	116.900	C3	C2	H6	113.727
C4	C2	H5	116.900	C4	C2	H6	113.727
H5	C2	H6	109.427	H7	C3	H8	109.227
H9	C4	H10	109.227

All results from a given calculation for C3H6O (Oxetane)

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (Oxetane)