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	hartrees
Energy at 0K	-661.285687
Energy at 298.15K	-661.291076
HF Energy	-661.285687
Nuclear repulsion energy	300.287700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3333	3210	2.92
2	A'	3264	3145	1.13
3	A'	3137	3021	0.01
4	A'	1628	1568	0.42
5	A'	1468	1414	9.06
6	A'	1267	1220	18.78
7	A'	1169	1126	21.11
8	A'	1052	1014	0.22
9	A'	991	954	63.02
10	A'	958	923	4.48
11	A'	797	767	4.49
12	A'	596	574	55.26
13	A'	543	523	22.47
14	A'	363	349	12.61
15	A'	300	289	7.76
16	A"	3224	3106	0.57
17	A"	1143	1101	66.78
18	A"	1103	1063	10.07
19	A"	1000	964	10.26
20	A"	848	817	40.75
21	A"	756	728	61.61
22	A"	394	380	0.89
23	A"	201	193	0.21
24	A"	195	188	1.40

Atom	x (Å)	y (Å)	z (Å)
S1	0.066	0.478	0.000
O2	0.066	1.299	1.354
O3	0.066	1.299	-1.354
C4	-1.158	-0.775	0.000
H5	-2.203	-0.723	0.000
C6	-0.305	-1.809	0.000
H7	-0.504	-2.838	0.000
C8	1.031	-1.121	0.000
H9	1.596	-1.321	0.898
H10	1.596	-1.321	-0.898

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.5838	1.5838	1.7509	2.5668	2.3160	3.3645	1.8674	2.5267	2.5267
O2	1.5838		2.7080	2.7627	3.3270	3.4102	4.3906	2.9364	3.0688	3.7789
O3	1.5838	2.7080		2.7627	3.3270	3.4102	4.3906	2.9364	3.7789	3.0688
C4	1.7509	2.7627	2.7627		1.0467	1.3402	2.1645	2.2162	2.9478	2.9478
H5	2.5668	3.3270	3.3270	1.0467		2.1870	2.7134	3.2588	3.9496	3.9496
C6	2.3160	3.4102	3.4102	1.3402	2.1870		1.0489	1.5026	2.1581	2.1581
H7	3.3645	4.3906	4.3906	2.1645	2.7134	1.0489		2.3036	2.7422	2.7422
C8	1.8674	2.9364	2.9364	2.2162	3.2588	1.5026	2.3036		1.0796	1.0796
H9	2.5267	3.0688	3.7789	2.9478	3.9496	2.1581	2.7422	1.0796		1.7957
H10	2.5267	3.7789	3.0688	2.9478	3.9496	2.1581	2.7422	1.0796	1.7957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.470	S1	C4	C6	96.140
S1	C8	C6	86.106	S1	C8	H9	115.429
S1	C8	H10	115.429	O2	S1	O3	117.497
O2	S1	C4	111.783	O2	S1	C8	116.365
O3	S1	C4	111.783	O3	S1	C8	116.365
C4	S1	C8	75.461	C4	C6	H7	129.514
C4	C6	C8	102.293	H5	C4	C6	132.390
C6	C8	H9	112.362	C6	C8	H10	112.362
H7	C6	C8	128.193	H9	C8	H10	112.536

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

using model chemistry: HSEh1PBE/3-21G

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	1.417
2	O	-0.541
3	O	-0.541
4	C	-0.581
5	H	0.272
6	C	-0.115
7	H	0.272
8	C	-0.774
9	H	0.296
10	H	0.296

	x	y	z	Total
	-2.202	-5.092	0.000	5.548
CHELPG
AIM
ESP

	x	y	z
x	7.038	0.543	0.000
y	0.543	9.318	0.000
z	0.000	0.000	5.829

<r²>	164.125
(<r²>)^1/2	12.811

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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