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	hartrees
Energy at 0K	-662.580734
Energy at 298.15K	-662.585748
Nuclear repulsion energy	296.973126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	3188	6.73
2	A	3173	3108	2.52
3	A	3053	2991	0.36
4	A	1609	1577	0.30
5	A	1413	1385	11.93
6	A	1219	1195	20.05
7	A	1119	1096	13.15
8	A	992	972	14.00
9	A	988	968	16.31
10	A	900	882	52.29
11	A	750	734	3.76
12	A	568	556	40.19
13	A	503	493	15.06
14	A	318	312	15.52
15	A	257	252	6.13
16	A	3143	3079	0.95
17	A	1051	1030	30.41
18	A	1024	1003	66.32
19	A	906	887	5.85
20	A	806	789	21.40
21	A	711	697	69.42
22	A	379	372	1.94
23	A	178	174	0.92
24	A	173	169	0.09

Atom	x (Å)	y (Å)	z (Å)
S1	0.206	0.481	0.000
O2	0.575	1.227	1.390
O3	0.575	1.227	-1.390
C4	-1.471	-0.425	0.000
H5	-2.476	-0.007	0.000
C6	-0.908	-1.640	0.000
H7	-1.428	-2.603	0.000
C8	0.575	-1.471	0.000
H9	1.119	-1.746	0.917
H10	1.119	-1.746	-0.917

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.6197	1.6197	1.9063	2.7260	2.3957	3.4896	1.9860	2.5751	2.5751
O2	1.6197		2.7794	2.9739	3.5716	3.5139	4.5392	3.0346	3.0589	3.8018
O3	1.6197	2.7794		2.9739	3.5716	3.5139	4.5392	3.0346	3.8018	3.0589
C4	1.9063	2.9739	2.9739		1.0882	1.3387	2.1779	2.2973	3.0483	3.0483
H5	2.7260	3.5716	3.5716	1.0882		2.2634	2.7992	3.3833	4.0969	4.0969
C6	2.3957	3.5139	3.5139	1.3387	2.2634		1.0940	1.4924	2.2273	2.2273
H7	3.4896	4.5392	4.5392	2.1779	2.7992	1.0940		2.3000	2.8389	2.8389
C8	1.9860	3.0346	3.0346	2.2973	3.3833	1.4924	2.3000		1.1012	1.1012
H9	2.5751	3.0589	3.8018	3.0483	4.0969	2.2273	2.8389	1.1012		1.8338
H10	2.5751	3.8018	3.0589	3.0483	4.0969	2.2273	2.8389	1.1012	1.8338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	129.027	S1	C4	C6	93.515
S1	C8	C6	85.818	S1	C8	H9	109.701
S1	C8	H10	109.701	O2	S1	O3	118.184
O2	S1	C4	114.764	O2	S1	C8	114.237
O3	S1	C4	114.764	O3	S1	C8	114.237
C4	S1	C8	72.312	C4	C6	H7	126.796
C4	C6	C8	108.354	H5	C4	C6	137.458
C6	C8	H9	117.564	C6	C8	H10	117.564
H7	C6	C8	124.850	H9	C8	H10	112.748

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

using model chemistry: LSDA/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	1.023
2	O	-0.486
3	O	-0.486
4	C	-0.374
5	H	0.225
6	C	-0.051
7	H	0.227
8	C	-0.584
9	H	0.253
10	H	0.253

	x	y	z	Total
	-2.466	-5.697	0.000	6.208
CHELPG
AIM
ESP

	x	y	z
x	7.733	0.689	0.000
y	0.689	10.238	0.000
z	0.000	0.000	6.958

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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