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	hartrees
Energy at 0K	-659.460899
Energy at 298.15K	-659.466687
Nuclear repulsion energy	303.586129

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3498	3168	6.02
2	A	3428	3104	1.57
3	A	3288	2977	0.33
4	A	1756	1590	1.95
5	A	1575	1427	9.45
6	A	1387	1256	18.06
7	A	1315	1191	11.44
8	A	1167	1057	0.07
9	A	987	894	11.53
10	A	950	860	13.76
11	A	852	771	18.49
12	A	717	649	38.51
13	A	592	536	6.11
14	A	380	344	29.92
15	A	334	303	29.86
16	A	3371	3052	2.48
17	A	1239	1122	1.71
18	A	1148	1040	35.33
19	A	1062	962	23.54
20	A	976	883	56.70
21	A	848	768	65.31
22	A	440	398	0.01
23	A	233	211	0.00
24	A	208	188	3.17

Atom	x (Å)	y (Å)	z (Å)
S1	-0.027	0.497	0.000
O2	-0.027	1.332	1.350
O3	-0.027	1.332	-1.350
C4	-1.101	-1.006	0.000
H5	-2.158	-1.109	0.000
C6	-0.102	-1.868	0.000
H7	-0.130	-2.935	0.000
C8	1.149	-0.991	0.000
H9	1.740	-1.013	0.900
H10	1.740	-1.013	-0.900

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.5867	1.5867	1.8474	2.6684	2.3664	3.4340	1.8962	2.4927	2.4927
O2	1.5867		2.6992	2.9051	3.5097	3.4735	4.4765	2.9320	2.9701	3.6989
O3	1.5867	2.6992		2.9051	3.5097	3.4735	4.4765	2.9320	3.6989	2.9701
C4	1.8474	2.9051	2.9051		1.0625	1.3193	2.1597	2.2494	2.9802	2.9802
H5	2.6684	3.5097	3.5097	1.0625		2.1922	2.7299	3.3090	4.0022	4.0022
C6	2.3664	3.4735	3.4735	1.3193	2.1922		1.0676	1.5277	2.2216	2.2216
H7	3.4340	4.4765	4.4765	2.1597	2.7299	1.0676		2.3272	2.8290	2.8290
C8	1.8962	2.9320	2.9320	2.2494	3.3090	1.5277	2.3272		1.0775	1.0775
H9	2.4927	2.9701	3.6989	2.9802	4.0022	2.2216	2.8290	1.0775		1.8006
H10	2.4927	3.6989	2.9701	2.9802	4.0022	2.2216	2.8290	1.0775	1.8006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.056	S1	C4	C6	95.256
S1	C8	C6	86.740	S1	C8	H9	110.889
S1	C8	H10	110.889	O2	S1	O3	116.541
O2	S1	C4	115.340	O2	S1	C8	114.369
O3	S1	C4	115.340	O3	S1	C8	114.369
C4	S1	C8	73.851	C4	C6	H7	129.295
C4	C6	C8	104.153	H5	C4	C6	133.688
C6	C8	H9	115.949	C6	C8	H10	115.949
H7	C6	C8	126.552	H9	C8	H10	113.349

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

using model chemistry: HF/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	CHELPG	ESP
1	S	1.740	1.276	1.220
2	O	-0.671	-0.648	-0.618
3	O	-0.671	-0.648	-0.618
4	C	-0.685	-0.409	-0.406
5	H	0.305	0.253	0.267
6	C	-0.103	-0.054	-0.073
7	H	0.295	0.178	0.209
8	C	-0.830	-0.188	-0.356
9	H	0.310	0.120	0.187
10	H	0.310	0.120	0.187

	x	y	z	Total
	0.432	-6.829	0.000	6.842
CHELPG	0.423	-6.909	0.000	6.922
AIM
ESP	0.445	-6.862	0.000	6.876

	x	y	z
x	6.649	-0.729	0.000
y	-0.729	8.706	0.000
z	0.000	0.000	5.399

<r²>	161.256
(<r²>)^1/2	12.699

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

using model chemistry: HF/3-21G

States and conformations

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