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	hartrees
Energy at 0K	-61.123430
Energy at 298.15K	-61.128349
Nuclear repulsion energy	113.777198

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	3166	2.93
2	A	3179	3098	1.01
3	A	3066	2988	2.92
4	A	1578	1538	0.49
5	A	1452	1415	5.62
6	A	1225	1193	26.60
7	A	1155	1125	6.06
8	A	1012	986	1.09
9	A	965	940	9.94
10	A	816	795	39.09
11	A	725	707	31.54
12	A	563	549	32.71
13	A	487	474	6.78
14	A	281	274	19.02
15	A	241	235	13.90
16	A	3169	3089	0.58
17	A	1069	1042	11.19
18	A	922	898	22.42
19	A	891	869	37.48
20	A	832	811	67.63
21	A	716	697	54.11
22	A	377	367	0.61
23	A	173	169	0.00
24	A	165	161	1.42

Atom	x (Å)	y (Å)	z (Å)
S1	0.236	0.566	0.000
O2	0.606	1.322	1.430
O3	0.606	1.322	-1.430
C4	-1.469	-0.357	0.000
H5	-2.460	0.078	0.000
C6	-0.909	-1.587	0.000
H7	-1.426	-2.543	0.000
C8	0.606	-1.414	0.000
H9	1.141	-1.684	0.914
H10	1.141	-1.684	-0.914

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.6597	1.6597	1.9387	2.7393	2.4388	3.5255	2.0142	2.5913	2.5913
O2	1.6597		2.8602	3.0287	3.6046	3.5789	4.5955	3.0874	3.0964	3.8492
O3	1.6597	2.8602		3.0287	3.6046	3.5789	4.5955	3.0874	3.8492	3.0964
C4	1.9387	3.0287	3.0287		1.0825	1.3508	2.1861	2.3285	3.0665	3.0665
H5	2.7393	3.6046	3.6046	1.0825		2.2753	2.8179	3.4098	4.1113	4.1113
C6	2.4388	3.5789	3.5789	1.3508	2.2753		1.0867	1.5257	2.2468	2.2468
H7	3.5255	4.5955	4.5955	2.1861	2.8179	1.0867		2.3251	2.8571	2.8571
C8	2.0142	3.0874	3.0874	2.3285	3.4098	1.5257	2.3251		1.0926	1.0926
H9	2.5913	3.0964	3.8492	3.0665	4.1113	2.2468	2.8571	1.0926		1.8281
H10	2.5913	3.8492	3.0964	3.0665	4.1113	2.2468	2.8571	1.0926	1.8281

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	127.811	S1	C4	C6	93.991
S1	C8	C6	85.924	S1	C8	H9	109.430
S1	C8	H10	109.430	O2	S1	O3	119.010
O2	S1	C4	114.416	O2	S1	C8	114.010
O3	S1	C4	114.416	O3	S1	C8	114.010
C4	S1	C8	72.151	C4	C6	H7	127.161
C4	C6	C8	107.934	H5	C4	C6	138.198
C6	C8	H9	117.250	C6	C8	H10	117.250
H7	C6	C8	124.905	H9	C8	H10	113.556

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

using model chemistry: B3LYP/CEP-121G

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	0.833
2	O	-0.482
3	O	-0.482
4	C	-0.251
5	H	0.235
6	C	-0.046
7	H	0.234
8	C	-0.481
9	H	0.220
10	H	0.220

	x	y	z	Total
	-2.749	-6.488	0.000	7.046
CHELPG
AIM
ESP

	x	y	z
x	8.428	0.759	0.000
y	0.759	11.501	0.000
z	0.000	0.000	8.000

<r²>	136.059
(<r²>)^1/2	11.664

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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