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	hartrees
Energy at 0K	-665.169545
Energy at 298.15K	-665.174913
Nuclear repulsion energy	308.063948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3157	0.82
2	A	3108	3113	1.66
3	A	2985	2990	5.73
4	A	1558	1561	0.83
5	A	1379	1381	2.10
6	A	1205	1207	16.21
7	A	1108	1110	40.24
8	A	1037	1039	119.00
9	A	970	972	6.44
10	A	931	932	3.14
11	A	771	772	1.65
12	A	618	619	51.13
13	A	536	537	27.86
14	A	366	366	12.28
15	A	327	328	4.54
16	A	3058	3063	1.88
17	A	1211	1213	162.00
18	A	1026	1028	0.61
19	A	887	888	2.08
20	A	819	820	4.04
21	A	675	677	47.86
22	A	393	393	0.65
23	A	225	226	0.27
24	A	195	195	0.89

Atom	x (Å)	y (Å)	z (Å)
S1	0.225	0.480	0.000
O2	0.569	1.141	1.307
O3	0.569	1.141	-1.307
C4	-1.448	-0.329	0.000
H5	-2.458	0.102	0.000
C6	-0.943	-1.580	0.000
H7	-1.494	-2.532	0.000
C8	0.569	-1.425	0.000
H9	1.099	-1.748	0.917
H10	1.099	-1.748	-0.917

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.5045	1.5045	1.8580	2.7089	2.3683	3.4683	1.9361	2.5629	2.5629
O2	1.5045		2.6140	2.8170	3.4563	3.3762	4.4110	2.8799	2.9629	3.6840
O3	1.5045	2.6140		2.8170	3.4563	3.3762	4.4110	2.8799	3.6840	2.9629
C4	1.8580	2.8170	2.8170		1.0978	1.3496	2.2041	2.2955	3.0564	3.0564
H5	2.7089	3.4563	3.4563	1.0978		2.2638	2.8053	3.3900	4.1126	4.1126
C6	2.3683	3.3762	3.3762	1.3496	2.2638		1.1000	1.5197	2.2447	2.2447
H7	3.4683	4.4110	4.4110	2.2041	2.8053	1.1000		2.3411	2.8602	2.8602
C8	1.9361	2.8799	2.8799	2.2955	3.3900	1.5197	2.3411		1.1072	1.1072
H9	2.5629	2.9629	3.6840	3.0564	4.1126	2.2447	2.8602	1.1072		1.8336
H10	2.5629	3.6840	2.9629	3.0564	4.1126	2.2447	2.8602	1.1072	1.8336

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.082	S1	C4	C6	93.834
S1	C8	C6	85.624	S1	C8	H9	111.829
S1	C8	H10	111.829	O2	S1	O3	120.629
O2	S1	C4	113.394	O2	S1	C8	113.061
O3	S1	C4	113.394	O3	S1	C8	113.061
C4	S1	C8	74.430	C4	C6	H7	127.969
C4	C6	C8	106.113	H5	C4	C6	135.084
C6	C8	H9	116.537	C6	C8	H10	116.537
H7	C6	C8	125.918	H9	C8	H10	111.797

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

using model chemistry: BLYP/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	0.758
2	O	-0.394
3	O	-0.394
4	C	-0.052
5	H	-0.002
6	C	0.003
7	H	0.000
8	C	-0.035
9	H	0.057
10	H	0.057

	x	y	z	Total
	-1.877	-3.989	0.000	4.409
CHELPG
AIM
ESP

	x	y	z
x	7.965	0.336	0.000
y	0.336	9.621	0.000
z	0.000	0.000	6.402

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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