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	hartrees
Energy at 0K	-665.186767
Energy at 298.15K	-665.192677
Nuclear repulsion energy	317.885790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3298	3138	1.49
2	A	3255	3097	0.94
3	A	3117	2965	2.03
4	A	1652	1572	1.84
5	A	1468	1397	3.98
6	A	1296	1233	37.85
7	A	1219	1160	87.09
8	A	1164	1107	112.75
9	A	1057	1006	2.40
10	A	987	939	4.87
11	A	853	812	3.23
12	A	752	715	49.48
13	A	634	604	29.91
14	A	427	406	20.69
15	A	409	389	12.84
16	A	3191	3036	0.12
17	A	1365	1299	219.30
18	A	1093	1040	0.97
19	A	951	905	2.13
20	A	922	877	1.26
21	A	735	699	69.57
22	A	436	415	1.65
23	A	260	247	0.33
24	A	213	203	1.19

Atom	x (Å)	y (Å)	z (Å)
S1	0.215	0.450	0.000
O2	0.563	1.093	1.262
O3	0.563	1.093	-1.262
C4	-1.413	-0.281	0.000
H5	-2.398	0.165	0.000
C6	-0.938	-1.529	0.000
H7	-1.482	-2.466	0.000
C8	0.563	-1.359	0.000
H9	1.083	-1.689	0.901
H10	1.083	-1.689	-0.901

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4583	1.4583	1.7851	2.6288	2.2904	3.3740	1.8423	2.4784	2.4784
O2	1.4583		2.5243	2.7174	3.3494	3.2736	4.2938	2.7576	2.8533	3.5626
O3	1.4583	2.5243		2.7174	3.3494	3.2736	4.2938	2.7576	3.5626	2.8533
C4	1.7851	2.7174	2.7174		1.0812	1.3354	2.1861	2.2507	3.0041	3.0041
H5	2.6288	3.3494	3.3494	1.0812		2.2366	2.7863	3.3299	4.0455	4.0455
C6	2.2904	3.2736	3.2736	1.3354	2.2366		1.0836	1.5098	2.2180	2.2180
H7	3.3740	4.2938	4.2938	2.1861	2.7863	1.0836		2.3246	2.8267	2.8267
C8	1.8423	2.7576	2.7576	2.2507	3.3299	1.5098	2.3246		1.0918	1.0918
H9	2.4784	2.8533	3.5626	3.0041	4.0455	2.2180	2.8267	1.0918		1.8027
H10	2.4784	3.5626	2.8533	3.0041	4.0455	2.2180	2.8267	1.0918	1.8027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.442	S1	C4	C6	93.317
S1	C8	C6	85.592	S1	C8	H9	112.766
S1	C8	H10	112.766	O2	S1	O3	119.883
O2	S1	C4	113.439	O2	S1	C8	112.820
O3	S1	C4	113.439	O3	S1	C8	112.820
C4	S1	C8	76.685	C4	C6	H7	129.007
C4	C6	C8	104.406	H5	C4	C6	135.241
C6	C8	H9	116.054	C6	C8	H10	116.054
H7	C6	C8	126.586	H9	C8	H10	111.295

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

using model chemistry: mPW1PW91/6-31G**

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	1.142
2	O	-0.508
3	O	-0.508
4	C	-0.303
5	H	0.180
6	C	-0.084
7	H	0.175
8	C	-0.501
9	H	0.203
10	H	0.203

	x	y	z	Total
	-2.158	-4.536	0.000	5.023
CHELPG
AIM
ESP

<r²>	147.779
(<r²>)^1/2	12.156

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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