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	hartrees
Energy at 0K	-664.788958
Energy at 298.15K	-664.794548
Nuclear repulsion energy	312.982857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3161	0.79
2	A	3153	3117	0.70
3	A	3018	2984	2.87
4	A	1572	1554	0.64
5	A	1405	1389	4.58
6	A	1228	1214	24.43
7	A	1149	1136	55.52
8	A	1083	1071	135.87
9	A	1000	989	6.07
10	A	951	940	3.66
11	A	798	789	1.52
12	A	686	678	42.55
13	A	578	571	24.81
14	A	391	387	16.61
15	A	367	363	8.36
16	A	3090	3055	0.04
17	A	1257	1243	227.52
18	A	1037	1025	1.08
19	A	897	886	2.75
20	A	857	847	1.74
21	A	688	680	69.25
22	A	410	405	1.65
23	A	240	237	0.33
24	A	203	200	0.67

Atom	x (Å)	y (Å)	z (Å)
S1	0.218	0.460	0.000
O2	0.567	1.115	1.286
O3	0.567	1.115	-1.286
C4	-1.431	-0.296	0.000
H5	-2.425	0.153	0.000
C6	-0.939	-1.552	0.000
H7	-1.487	-2.498	0.000
C8	0.567	-1.389	0.000
H9	1.093	-1.718	0.910
H10	1.093	-1.718	-0.910

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4843	1.4843	1.8142	2.6607	2.3208	3.4141	1.8817	2.5176	2.5176
O2	1.4843		2.5713	2.7634	3.3956	3.3213	4.3500	2.8145	2.9055	3.6225
O3	1.4843	2.5713		2.7634	3.3956	3.3213	4.3500	2.8145	3.6225	2.9055
C4	1.8142	2.7634	2.7634		1.0907	1.3481	2.2020	2.2770	3.0366	3.0366
H5	2.6607	3.3956	3.3956	1.0907		2.2611	2.8115	3.3656	4.0873	4.0873
C6	2.3208	3.3213	3.3213	1.3481	2.2611		1.0933	1.5146	2.2331	2.2331
H7	3.4141	4.3500	4.3500	2.2020	2.8115	1.0933		2.3340	2.8452	2.8452
C8	1.8817	2.8145	2.8145	2.2770	3.3656	1.5146	2.3340		1.1017	1.1017
H9	2.5176	2.9055	3.6225	3.0366	4.0873	2.2331	2.8452	1.1017		1.8202
H10	2.5176	3.6225	2.9055	3.0366	4.0873	2.2331	2.8452	1.1017	1.8202

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.035	S1	C4	C6	93.248
S1	C8	C6	85.483	S1	C8	H9	112.457
S1	C8	H10	112.457	O2	S1	O3	120.027
O2	S1	C4	113.431	O2	S1	C8	112.942
O3	S1	C4	113.431	O3	S1	C8	112.942
C4	S1	C8	76.035	C4	C6	H7	128.518
C4	C6	C8	105.234	H5	C4	C6	135.717
C6	C8	H9	116.301	C6	C8	H10	116.301
H7	C6	C8	126.248	H9	C8	H10	111.400

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

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

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	0.830
2	O	-0.441
3	O	-0.441
4	C	-0.198
5	H	0.182
6	C	0.027
7	H	0.184
8	C	-0.595
9	H	0.226
10	H	0.226

	x	y	z	Total
	-2.112	-4.552	0.000	5.018
CHELPG
AIM
ESP

	x	y	z
x	8.662	0.480	0.000
y	0.480	10.462	0.000
z	0.000	0.000	7.800

<r²>	152.450
(<r²>)^1/2	12.347

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

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

States and conformations

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