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	hartrees
Energy at 0K	-664.767985
Energy at 298.15K	-664.773583
Nuclear repulsion energy	313.351265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3155	0.59
2	A	3156	3111	1.43
3	A	3024	2980	3.57
4	A	1581	1559	0.50
5	A	1428	1408	2.86
6	A	1239	1221	23.03
7	A	1156	1139	61.70
8	A	1097	1081	104.86
9	A	1009	994	3.36
10	A	957	943	3.91
11	A	802	791	1.54
12	A	690	680	45.54
13	A	587	579	26.57
14	A	398	392	14.78
15	A	369	364	6.65
16	A	3091	3046	0.78
17	A	1289	1270	178.45
18	A	1047	1032	0.89
19	A	907	894	2.20
20	A	859	847	0.78
21	A	693	683	64.39
22	A	412	406	2.09
23	A	240	236	0.35
24	A	205	202	0.69

Atom	x (Å)	y (Å)	z (Å)
S1	0.218	0.461	0.000
O2	0.566	1.113	1.284
O3	0.566	1.113	-1.284
C4	-1.428	-0.295	0.000
H5	-2.424	0.152	0.000
C6	-0.940	-1.550	0.000
H7	-1.488	-2.497	0.000
C8	0.566	-1.387	0.000
H9	1.093	-1.719	0.909
H10	1.093	-1.719	-0.909

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4814	1.4814	1.8111	2.6602	2.3209	3.4148	1.8803	2.5189	2.5189
O2	1.4814		2.5680	2.7574	3.3926	3.3179	4.3472	2.8105	2.9052	3.6207
O3	1.4814	2.5680		2.7574	3.3926	3.3179	4.3472	2.8105	3.6207	2.9052
C4	1.8111	2.7574	2.7574		1.0915	1.3473	2.2037	2.2731	3.0351	3.0351
H5	2.6602	3.3926	3.3926	1.0915		2.2581	2.8097	3.3623	4.0863	4.0863
C6	2.3209	3.3179	3.3179	1.3473	2.2581		1.0939	1.5143	2.2337	2.2337
H7	3.4148	4.3472	4.3472	2.2037	2.8097	1.0939		2.3341	2.8448	2.8448
C8	1.8803	2.8105	2.8105	2.2731	3.3623	1.5143	2.3341		1.1024	1.1024
H9	2.5189	2.9052	3.6207	3.0351	4.0863	2.2337	2.8448	1.1024		1.8183
H10	2.5189	3.6207	2.9052	3.0351	4.0863	2.2337	2.8448	1.1024	1.8183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.220	S1	C4	C6	93.424
S1	C8	C6	85.546	S1	C8	H9	112.610
S1	C8	H10	112.610	O2	S1	O3	120.171
O2	S1	C4	113.370	O2	S1	C8	112.910
O3	S1	C4	113.370	O3	S1	C8	112.910
C4	S1	C8	75.992	C4	C6	H7	128.734
C4	C6	C8	105.038	H5	C4	C6	135.356
C6	C8	H9	116.325	C6	C8	H10	116.325
H7	C6	C8	126.228	H9	C8	H10	111.111

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	1.008
2	O	-0.449
3	O	-0.449
4	C	-0.307
5	H	0.196
6	C	-0.094
7	H	0.190
8	C	-0.539
9	H	0.222
10	H	0.222

	x	y	z	Total
	-2.004	-4.244	0.000	4.694
CHELPG
AIM
ESP

	x	y	z
x	7.522	0.312	0.000
y	0.312	9.012	0.000
z	0.000	0.000	6.075

<r²>	151.409
(<r²>)^1/2	12.305

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)