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	hartrees
Energy at 0K	-662.823334
Energy at 298.15K	-662.828893
Nuclear repulsion energy	314.630979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3148	2.74
2	A	3139	3104	0.89
3	A	3004	2971	0.26
4	A	1600	1582	0.69
5	A	1341	1327	8.32
6	A	1216	1202	30.75
7	A	1136	1123	161.53
8	A	1093	1081	14.03
9	A	979	968	1.96
10	A	945	935	7.12
11	A	796	787	1.91
12	A	679	671	49.42
13	A	588	582	24.60
14	A	392	387	17.51
15	A	370	366	7.18
16	A	3084	3050	0.44
17	A	1304	1290	171.98
18	A	1016	1005	0.70
19	A	885	876	1.51
20	A	831	821	3.70
21	A	675	668	60.41
22	A	393	388	1.80
23	A	237	234	0.27
24	A	196	194	0.78

Atom	x (Å)	y (Å)	z (Å)
S1	0.215	0.457	0.000
O2	0.561	1.106	1.285
O3	0.561	1.106	-1.285
C4	-1.422	-0.297	0.000
H5	-2.430	0.141	0.000
C6	-0.925	-1.544	0.000
H7	-1.475	-2.498	0.000
C8	0.561	-1.371	0.000
H9	1.097	-1.692	0.917
H10	1.097	-1.692	-0.917

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4802	1.4802	1.8021	2.6642	2.3029	3.4044	1.8610	2.4979	2.4979
O2	1.4802		2.5697	2.7476	3.3957	3.2982	4.3339	2.7903	2.8726	3.6005
O3	1.4802	2.5697		2.7476	3.3957	3.2982	4.3339	2.7903	3.6005	2.8726
C4	1.8021	2.7476	2.7476		1.0993	1.3421	2.2019	2.2553	3.0218	3.0218
H5	2.6642	3.3957	3.3957	1.0993		2.2589	2.8064	3.3518	4.0793	4.0793
C6	2.3029	3.2982	3.2982	1.3421	2.2589		1.1015	1.4961	2.2249	2.2249
H7	3.4044	4.3339	4.3339	2.2019	2.8064	1.1015		2.3269	2.8464	2.8464
C8	1.8610	2.7903	2.7903	2.2553	3.3518	1.4961	2.3269		1.1093	1.1093
H9	2.4979	2.8726	3.6005	3.0218	4.0793	2.2249	2.8464	1.1093		1.8335
H10	2.4979	3.6005	2.8726	3.0218	4.0793	2.2249	2.8464	1.1093	1.8335

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.814	S1	C4	C6	93.012
S1	C8	C6	85.899	S1	C8	H9	111.987
S1	C8	H10	111.987	O2	S1	O3	120.461
O2	S1	C4	113.307	O2	S1	C8	112.760
O3	S1	C4	113.307	O3	S1	C8	112.760
C4	S1	C8	75.981	C4	C6	H7	128.335
C4	C6	C8	105.108	H5	C4	C6	135.174
C6	C8	H9	116.505	C6	C8	H10	116.505
H7	C6	C8	126.557	H9	C8	H10	111.461

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

using model chemistry: LSDA/cc-pVDZ

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	0.676
2	O	-0.364
3	O	-0.364
4	C	-0.095
5	H	0.062
6	C	-0.070
7	H	0.066
8	C	-0.151
9	H	0.120
10	H	0.120

	x	y	z	Total
	-1.891	-4.045	0.000	4.466
CHELPG
AIM
ESP

	x	y	z
x	7.734	0.279	0.000
y	0.279	9.124	0.000
z	0.000	0.000	6.213

<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-pVDZ

States and conformations

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