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	hartrees
Energy at 0K	-663.117470
Energy at 298.15K	-663.123840
Nuclear repulsion energy	323.005414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3408	3096	2.00
2	A	3366	3058	1.34
3	A	3232	2936	4.75
4	A	1757	1596	6.48
5	A	1589	1443	3.85
6	A	1404	1275	60.28
7	A	1341	1218	50.52
8	A	1253	1138	241.78
9	A	1141	1036	8.05
10	A	1023	929	3.51
11	A	943	856	6.59
12	A	845	768	56.13
13	A	708	643	38.28
14	A	481	437	37.74
15	A	470	427	34.57
16	A	3300	2998	1.63
17	A	1450	1317	319.49
18	A	1195	1086	1.13
19	A	1043	947	0.00
20	A	1034	939	5.67
21	A	804	730	79.82
22	A	482	438	0.56
23	A	303	275	0.38
24	A	230	209	1.75

Atom	x (Å)	y (Å)	z (Å)
S1	-0.022	0.492	0.000
O2	-0.022	1.211	1.229
O3	-0.022	1.211	-1.229
C4	-1.100	-0.905	0.000
H5	-2.169	-0.972	0.000
C6	-0.109	-1.778	0.000
H7	-0.145	-2.851	0.000
C8	1.132	-0.903	0.000
H9	1.738	-0.950	0.895
H10	1.738	-0.950	-0.895

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4236	1.4236	1.7653	2.5993	2.2715	3.3450	1.8106	2.4444	2.4444
O2	1.4236		2.4577	2.6742	3.2996	3.2324	4.2450	2.7037	2.8062	3.5032
O3	1.4236	2.4577		2.6742	3.2996	3.2324	4.2450	2.7037	3.5032	2.8062
C4	1.7653	2.6742	2.6742		1.0711	1.3204	2.1673	2.2328	2.9764	2.9764
H5	2.5993	3.2996	3.2996	1.0711		2.2121	2.7618	3.3025	4.0086	4.0086
C6	2.2715	3.2324	3.2324	1.3204	2.2121		1.0735	1.5188	2.2134	2.2134
H7	3.3450	4.2450	4.2450	2.1673	2.7618	1.0735		2.3291	2.8214	2.8214
C8	1.8106	2.7037	2.7037	2.2328	3.3025	1.5188	2.3291		1.0814	1.0814
H9	2.4444	2.8062	3.5032	2.9764	4.0086	2.2134	2.8214	1.0814		1.7894
H10	2.4444	3.5032	2.8062	2.9764	4.0086	2.2134	2.8214	1.0814	1.7894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.238	S1	C4	C6	93.690
S1	C8	C6	85.562	S1	C8	H9	112.955
S1	C8	H10	112.955	O2	S1	O3	119.364
O2	S1	C4	113.553	O2	S1	C8	112.890
O3	S1	C4	113.553	O3	S1	C8	112.890
C4	S1	C8	77.264	C4	C6	H7	129.452
C4	C6	C8	103.484	H5	C4	C6	135.072
C6	C8	H9	115.666	C6	C8	H10	115.666
H7	C6	C8	127.064	H9	C8	H10	111.659

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

using model chemistry: HF/6-311G**

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	1.225
2	O	-0.621
3	O	-0.621
4	C	-0.179
5	H	0.148
6	C	-0.159
7	H	0.144
8	C	-0.283
9	H	0.173
10	H	0.173

	x	y	z	Total
	0.319	-5.915	0.000	5.923
CHELPG
AIM
ESP

	x	y	z
x	7.145	-0.663	0.000
y	-0.663	7.968	0.000
z	0.000	0.000	5.600

<r²>	145.096
(<r²>)^1/2	12.046

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

using model chemistry: HF/6-311G**

States and conformations

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