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	hartrees
Energy at 0K	-662.860326
Energy at 298.15K	-662.865893
Nuclear repulsion energy	314.233233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3153	3.41
2	A	3144	3108	0.86
3	A	3011	2977	0.21
4	A	1594	1576	0.52
5	A	1354	1339	9.07
6	A	1220	1206	25.89
7	A	1128	1115	104.11
8	A	1091	1079	78.40
9	A	981	970	1.32
10	A	953	943	6.18
11	A	801	792	1.81
12	A	686	678	35.73
13	A	583	576	21.26
14	A	384	380	18.83
15	A	366	362	9.27
16	A	3090	3055	0.74
17	A	1260	1245	205.50
18	A	1019	1007	0.93
19	A	870	860	2.02
20	A	841	831	4.05
21	A	669	661	59.35
22	A	401	396	2.20
23	A	238	235	0.17
24	A	197	194	0.43

Atom	x (Å)	y (Å)	z (Å)
S1	0.212	0.454	0.000
O2	0.563	1.110	1.286
O3	0.563	1.110	-1.286
C4	-1.423	-0.298	0.000
H5	-2.425	0.149	0.000
C6	-0.924	-1.543	0.000
H7	-1.473	-2.496	0.000
C8	0.563	-1.374	0.000
H9	1.098	-1.691	0.915
H10	1.098	-1.691	-0.915

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4865	1.4865	1.8001	2.6545	2.2977	3.3969	1.8610	2.4942	2.4942
O2	1.4865		2.5729	2.7541	3.3920	3.3030	4.3366	2.7979	2.8763	3.6032
O3	1.4865	2.5729		2.7541	3.3920	3.3030	4.3366	2.7979	3.6032	2.8763
C4	1.8001	2.7541	2.7541		1.0967	1.3415	2.1981	2.2590	3.0220	3.0220
H5	2.6545	3.3920	3.3920	1.0967		2.2618	2.8109	3.3535	4.0779	4.0779
C6	2.2977	3.3030	3.3030	1.3415	2.2618		1.0992	1.4968	2.2241	2.2241
H7	3.3969	4.3366	4.3366	2.1981	2.8109	1.0992		2.3245	2.8447	2.8447
C8	1.8610	2.7979	2.7979	2.2590	3.3535	1.4968	2.3245		1.1063	1.1063
H9	2.4942	2.8763	3.6032	3.0220	4.0779	2.2241	2.8447	1.1063		1.8306
H10	2.4942	3.6032	2.8763	3.0220	4.0779	2.2241	2.8447	1.1063	1.8306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.245	S1	C4	C6	92.843
S1	C8	C6	85.630	S1	C8	H9	111.871
S1	C8	H10	111.871	O2	S1	O3	119.867
O2	S1	C4	113.513	O2	S1	C8	112.929
O3	S1	C4	113.513	O3	S1	C8	112.929
C4	S1	C8	76.178	C4	C6	H7	128.209
C4	C6	C8	105.349	H5	C4	C6	135.913
C6	C8	H9	116.587	C6	C8	H10	116.587
H7	C6	C8	126.442	H9	C8	H10	111.654

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

using model chemistry: LSDA/aug-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	1.673
2	O	-0.763
3	O	-0.763
4	C	-0.029
5	H	-0.345
6	C	0.632
7	H	-0.299
8	C	0.432
9	H	-0.269
10	H	-0.269

	x	y	z	Total
	-2.135	-4.570	0.000	5.044
CHELPG
AIM
ESP

	x	y	z
x	9.210	0.547	0.000
y	0.547	10.860	0.000
z	0.000	0.000	8.216

<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/aug-cc-pVDZ

States and conformations

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