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	hartrees
Energy at 0K	-59.994342
Energy at 298.15K	-60.000634
Nuclear repulsion energy	123.706310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3427	3096	1.35
2	A	3386	3059	2.92
3	A	3257	2942	9.91
4	A	1739	1571	5.39
5	A	1599	1445	1.49
6	A	1404	1269	56.09
7	A	1344	1214	24.84
8	A	1231	1112	245.55
9	A	1137	1028	15.64
10	A	1022	923	2.21
11	A	940	849	5.37
12	A	844	762	47.65
13	A	700	632	30.41
14	A	470	424	37.61
15	A	458	414	33.33
16	A	3331	3010	4.54
17	A	1412	1276	326.94
18	A	1192	1077	0.88
19	A	1034	934	6.91
20	A	1027	928	0.01
21	A	803	725	84.61
22	A	475	429	0.76
23	A	293	264	0.28
24	A	226	204	1.70

Atom	x (Å)	y (Å)	z (Å)
S1	0.241	0.518	0.000
O2	0.590	1.163	1.244
O3	0.590	1.163	-1.244
C4	-1.387	-0.206	0.000
H5	-2.360	0.248	0.000
C6	-0.927	-1.451	0.000
H7	-1.471	-2.380	0.000
C8	0.590	-1.275	0.000
H9	1.102	-1.604	0.895
H10	1.102	-1.604	-0.895

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4442	1.4442	1.7816	2.6148	2.2899	3.3658	1.8272	2.4589	2.4589
O2	1.4442		2.4883	2.7075	3.3297	3.2689	4.2835	2.7377	2.8357	3.5349
O3	1.4442	2.4883		2.7075	3.3297	3.2689	4.2835	2.7377	3.5349	2.8357
C4	1.7816	2.7075	2.7075		1.0737	1.3274	2.1752	2.2475	2.9920	2.9920
H5	2.6148	3.3297	3.3297	1.0737		2.2226	2.7738	3.3200	4.0272	4.0272
C6	2.2899	3.2689	3.2689	1.3274	2.2226		1.0760	1.5273	2.2236	2.2236
H7	3.3658	4.2835	4.2835	2.1752	2.7738	1.0760		2.3383	2.8332	2.8332
C8	1.8272	2.7377	2.7377	2.2475	3.3200	1.5273	2.3383		1.0825	1.0825
H9	2.4589	2.8357	3.5349	2.9920	4.0272	2.2236	2.8332	1.0825		1.7902
H10	2.4589	3.5349	2.8357	2.9920	4.0272	2.2236	2.8332	1.0825	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.000	S1	C4	C6	93.723
S1	C8	C6	85.602	S1	C8	H9	112.846
S1	C8	H10	112.846	O2	S1	O3	118.963
O2	S1	C4	113.724	O2	S1	C8	113.095
O3	S1	C4	113.724	O3	S1	C8	113.095
C4	S1	C8	77.029	C4	C6	H7	129.368
C4	C6	C8	103.646	H5	C4	C6	135.277
C6	C8	H9	115.811	C6	C8	H10	115.811
H7	C6	C8	126.986	H9	C8	H10	111.563

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

using model chemistry: HF/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	1.030
2	O	-0.558
3	O	-0.558
4	C	-0.215
5	H	0.285
6	C	-0.266
7	H	0.263
8	C	-0.437
9	H	0.228
10	H	0.228

	x	y	z	Total
	-2.481	-5.313	0.000	5.864
CHELPG
AIM
ESP

	x	y	z
x	7.110	0.032	0.000
y	0.032	8.686	0.000
z	0.000	0.000	5.965

<r²>	117.318
(<r²>)^1/2	10.831

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

using model chemistry: HF/CEP-121G*

States and conformations

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