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	hartrees
Energy at 0K	-664.773782
Energy at 298.15K	-664.779391
Nuclear repulsion energy	313.415022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3155	0.68
2	A	3155	3112	1.02
3	A	3020	2979	2.95
4	A	1579	1558	0.52
5	A	1411	1392	2.97
6	A	1234	1218	23.22
7	A	1149	1133	69.88
8	A	1095	1080	96.61
9	A	1006	992	3.02
10	A	954	941	4.18
11	A	801	790	1.71
12	A	688	679	45.37
13	A	586	578	26.72
14	A	397	392	14.69
15	A	368	363	6.58
16	A	3091	3048	0.54
17	A	1289	1271	177.80
18	A	1041	1026	1.02
19	A	903	890	2.09
20	A	856	845	1.27
21	A	693	683	62.31
22	A	410	405	2.08
23	A	239	236	0.33
24	A	204	202	0.74

Atom	x (Å)	y (Å)	z (Å)
S1	0.218	0.460	0.000
O2	0.565	1.112	1.284
O3	0.565	1.112	-1.284
C4	-1.428	-0.294	0.000
H5	-2.423	0.151	0.000
C6	-0.940	-1.550	0.000
H7	-1.487	-2.496	0.000
C8	0.565	-1.387	0.000
H9	1.093	-1.718	0.909
H10	1.093	-1.718	-0.909

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4814	1.4814	1.8109	2.6595	2.3201	3.4130	1.8795	2.5168	2.5168
O2	1.4814		2.5681	2.7571	3.3920	3.3171	4.3454	2.8096	2.9030	3.6187
O3	1.4814	2.5681		2.7571	3.3920	3.3171	4.3454	2.8096	3.6187	2.9030
C4	1.8109	2.7571	2.7571		1.0905	1.3473	2.2024	2.2731	3.0340	3.0340
H5	2.6595	3.3920	3.3920	1.0905		2.2572	2.8077	3.3611	4.0842	4.0842
C6	2.3201	3.3171	3.3171	1.3473	2.2572		1.0930	1.5140	2.2327	2.2327
H7	3.4130	4.3454	4.3454	2.2024	2.8077	1.0930		2.3333	2.8440	2.8440
C8	1.8795	2.8096	2.8096	2.2731	3.3611	1.5140	2.3333		1.1015	1.1015
H9	2.5168	2.9030	3.6187	3.0340	4.0842	2.2327	2.8440	1.1015		1.8174
H10	2.5168	3.6187	2.9030	3.0340	4.0842	2.2327	2.8440	1.1015	1.8174

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.252	S1	C4	C6	93.386
S1	C8	C6	85.546	S1	C8	H9	112.562
S1	C8	H10	112.562	O2	S1	O3	120.177
O2	S1	C4	113.365	O2	S1	C8	112.903
O3	S1	C4	113.365	O3	S1	C8	112.903
C4	S1	C8	76.015	C4	C6	H7	128.687
C4	C6	C8	105.053	H5	C4	C6	135.362
C6	C8	H9	116.329	C6	C8	H10	116.329
H7	C6	C8	126.260	H9	C8	H10	111.171

All results from a given calculation for C₃H₄O₂S (2H-Thiete-1,1-dioxide)

using model chemistry: PBEPBE/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	S	1.003
2	O	-0.449
3	O	-0.449
4	C	-0.265
5	H	0.153
6	C	-0.058
7	H	0.149
8	C	-0.456
9	H	0.185
10	H	0.185

	x	y	z	Total
	-1.992	-4.239	0.000	4.684
CHELPG
AIM
ESP

	x	y	z
x	7.574	0.311	0.000
y	0.311	9.061	0.000
z	0.000	0.000	6.110

<r²>	151.342
(<r²>)^1/2	12.302

All results from a given calculation for C3H4O2S (2H-Thiete-1,1-dioxide)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₃H₄O₂S (2H-Thiete-1,1-dioxide)