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	hartrees
Energy at 0K	-662.985225
Energy at 298.15K	-662.990969
Nuclear repulsion energy	319.185087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3141	3.18
2	A	3130	3095	0.67
3	A	3002	2969	0.26
4	A	1592	1575	0.90
5	A	1365	1350	9.81
6	A	1233	1220	43.19
7	A	1176	1163	171.19
8	A	1121	1109	4.89
9	A	995	984	0.49
10	A	961	951	8.58
11	A	819	810	2.35
12	A	712	704	44.42
13	A	607	600	28.67
14	A	410	406	16.82
15	A	391	387	8.52
16	A	3072	3038	0.59
17	A	1348	1334	189.24
18	A	1036	1025	1.16
19	A	904	894	1.58
20	A	864	854	3.32
21	A	689	681	61.53
22	A	415	410	2.50
23	A	254	251	0.21
24	A	206	203	0.49

Atom	x (Å)	y (Å)	z (Å)
S1	0.214	0.448	0.000
O2	0.559	1.088	1.256
O3	0.559	1.088	-1.256
C4	-1.410	-0.279	0.000
H5	-2.405	0.161	0.000
C6	-0.925	-1.520	0.000
H7	-1.472	-2.464	0.000
C8	0.559	-1.355	0.000
H9	1.086	-1.681	0.908
H10	1.086	-1.681	-0.908

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4512	1.4512	1.7792	2.6343	2.2738	3.3649	1.8361	2.4736	2.4736
O2	1.4512		2.5114	2.7064	3.3500	3.2530	4.2803	2.7472	2.8406	3.5536
O3	1.4512	2.5114		2.7064	3.3500	3.2530	4.2803	2.7472	3.5536	2.8406
C4	1.7792	2.7064	2.7064		1.0883	1.3319	2.1852	2.2435	3.0027	3.0027
H5	2.6343	3.3500	3.3500	1.0883		2.2398	2.7857	3.3293	4.0500	4.0500
C6	2.2738	3.2530	3.2530	1.3319	2.2398		1.0911	1.4931	2.2118	2.2118
H7	3.3649	4.2803	4.2803	2.1852	2.7857	1.0911		2.3142	2.8247	2.8247
C8	1.8361	2.7472	2.7472	2.2435	3.3293	1.4931	2.3142		1.0988	1.0988
H9	2.4736	2.8406	3.5536	3.0027	4.0500	2.2118	2.8247	1.0988		1.8153
H10	2.4736	3.5536	2.8406	3.0027	4.0500	2.2118	2.8247	1.0988	1.8153

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.973	S1	C4	C6	92.792
S1	C8	C6	85.496	S1	C8	H9	112.437
S1	C8	H10	112.437	O2	S1	O3	119.835
O2	S1	C4	113.433	O2	S1	C8	112.857
O3	S1	C4	113.433	O3	S1	C8	112.857
C4	S1	C8	76.699	C4	C6	H7	128.539
C4	C6	C8	105.013	H5	C4	C6	135.235
C6	C8	H9	116.326	C6	C8	H10	116.326
H7	C6	C8	126.448	H9	C8	H10	111.380

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

using model chemistry: LSDA/cc-pVTZ

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	0.679
2	O	-0.372
3	O	-0.372
4	C	-0.155
5	H	0.146
6	C	-0.144
7	H	0.153
8	C	-0.221
9	H	0.143
10	H	0.143

	x	y	z	Total
	-2.014	-4.236	0.000	4.690
CHELPG
AIM
ESP

	x	y	z
x	8.265	0.341	0.000
y	0.341	9.638	0.000
z	0.000	0.000	6.906

<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/cc-pVTZ

States and conformations

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