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	hartrees
Energy at 0K	-665.054837
Energy at 298.15K	-665.048443
HF Energy	-665.292605
Nuclear repulsion energy	318.525885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3257	3143	0.65
2	A	3212	3099	1.35
3	A	3074	2967	4.49
4	A	1615	1559	1.50
5	A	1452	1401	2.19
6	A	1274	1229	34.30
7	A	1208	1166	104.49
8	A	1156	1115	71.12
9	A	1043	1007	1.75
10	A	965	932	3.95
11	A	841	812	2.35
12	A	725	699	45.30
13	A	619	598	30.32
14	A	425	410	16.06
15	A	406	391	10.18
16	A	3141	3031	1.05
17	A	1368	1320	188.12
18	A	1083	1046	1.34
19	A	948	915	2.20
20	A	907	875	1.67
21	A	730	704	48.73
22	A	435	420	1.36
23	A	264	254	0.17
24	A	214	207	0.74

Atom	x (Å)	y (Å)	z (Å)
S1	0.219	0.454	0.000
O2	0.563	1.091	1.250
O3	0.563	1.091	-1.250
C4	-1.416	-0.277	0.000
H5	-2.401	0.167	0.000
C6	-0.945	-1.527	0.000
H7	-1.489	-2.464	0.000
C8	0.563	-1.366	0.000
H9	1.083	-1.699	0.901
H10	1.083	-1.699	-0.901

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4444	1.4444	1.7913	2.6361	2.2978	3.3810	1.8513	2.4883	2.4883
O2	1.4444		2.4996	2.7111	3.3467	3.2698	4.2908	2.7562	2.8596	3.5611
O3	1.4444	2.4996		2.7111	3.3467	3.2698	4.2908	2.7562	3.5611	2.8596
C4	1.7913	2.7111	2.7111		1.0804	1.3357	2.1881	2.2585	3.0129	3.0129
H5	2.6361	3.3467	3.3467	1.0804		2.2337	2.7845	3.3366	4.0534	4.0534
C6	2.2978	3.2698	3.2698	1.3357	2.2337		1.0832	1.5167	2.2256	2.2256
H7	3.3810	4.2908	4.2908	2.1881	2.7845	1.0832		2.3274	2.8302	2.8302
C8	1.8513	2.7562	2.7562	2.2585	3.3366	1.5167	2.3274		1.0923	1.0923
H9	2.4883	2.8596	3.5611	3.0129	4.0534	2.2256	2.8302	1.0923		1.8019
H10	2.4883	3.5611	2.8596	3.0129	4.0534	2.2256	2.8302	1.0923	1.8019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.582	S1	C4	C6	93.483
S1	C8	C6	85.496	S1	C8	H9	113.170
S1	C8	H10	113.170	O2	S1	O3	119.744
O2	S1	C4	113.372	O2	S1	C8	112.849
O3	S1	C4	113.372	O3	S1	C8	112.849
C4	S1	C8	77.104	C4	C6	H7	129.588
C4	C6	C8	103.917	H5	C4	C6	134.935
C6	C8	H9	115.879	C6	C8	H10	115.879
H7	C6	C8	126.495	H9	C8	H10	111.061

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

using model chemistry: G4

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	0.549
2	O	-0.281
3	O	-0.281
4	C	-0.186
5	H	0.153
6	C	-0.056
7	H	0.144
8	C	-0.359
9	H	0.158
10	H	0.158

	x	y	z	Total
	-2.078	-4.216	0.000	4.700
CHELPG
AIM
ESP

<r²>	147.361
(<r²>)^1/2	12.139

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

using model chemistry: G4

States and conformations

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