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	hartrees
Energy at 0K	-665.198724
Energy at 298.15K	-665.204532
Nuclear repulsion energy	315.655166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	3141	1.31
2	A	3235	3100	0.79
3	A	3101	2971	2.18
4	A	1647	1578	1.48
5	A	1426	1367	4.44
6	A	1274	1221	33.27
7	A	1189	1139	90.23
8	A	1136	1088	114.65
9	A	1027	985	1.72
10	A	980	939	5.42
11	A	835	800	3.00
12	A	716	687	52.13
13	A	616	591	27.96
14	A	412	395	20.96
15	A	397	380	12.49
16	A	3181	3049	0.05
17	A	1327	1272	207.40
18	A	1077	1032	0.61
19	A	938	899	1.85
20	A	894	857	3.61
21	A	718	688	61.12
22	A	420	403	0.91
23	A	254	243	0.29
24	A	204	195	1.12

Atom	x (Å)	y (Å)	z (Å)
S1	0.216	0.456	0.000
O2	0.563	1.103	1.276
O3	0.563	1.103	-1.276
C4	-1.420	-0.295	0.000
H5	-2.416	0.143	0.000
C6	-0.934	-1.542	0.000
H7	-1.480	-2.487	0.000
C8	0.563	-1.366	0.000
H9	1.089	-1.690	0.908
H10	1.089	-1.690	-0.908

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4721	1.4721	1.8000	2.6513	2.3050	3.3959	1.8542	2.4875	2.4875
O2	1.4721		2.5515	2.7411	3.3803	3.2963	4.3227	2.7793	2.8657	3.5841
O3	1.4721	2.5515		2.7411	3.3803	3.2963	4.3227	2.7793	3.5841	2.8657
C4	1.8000	2.7411	2.7411		1.0886	1.3377	2.1922	2.2532	3.0103	3.0103
H5	2.6513	3.3803	3.3803	1.0886		2.2435	2.7911	3.3394	4.0582	4.0582
C6	2.3050	3.2963	3.2963	1.3377	2.2435		1.0908	1.5075	2.2226	2.2226
H7	3.3959	4.3227	4.3227	2.1922	2.7911	1.0908		2.3296	2.8384	2.8384
C8	1.8542	2.7793	2.7793	2.2532	3.3394	1.5075	2.3296		1.0981	1.0981
H9	2.4875	2.8657	3.5841	3.0103	4.0582	2.2226	2.8384	1.0981		1.8158
H10	2.4875	3.5841	2.8657	3.0103	4.0582	2.2226	2.8384	1.0981	1.8158

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.642	S1	C4	C6	93.378
S1	C8	C6	85.924	S1	C8	H9	112.277
S1	C8	H10	112.277	O2	S1	O3	120.132
O2	S1	C4	113.417	O2	S1	C8	112.847
O3	S1	C4	113.417	O3	S1	C8	112.847
C4	S1	C8	76.123	C4	C6	H7	128.744
C4	C6	C8	104.575	H5	C4	C6	134.980
C6	C8	H9	116.199	C6	C8	H10	116.199
H7	C6	C8	126.680	H9	C8	H10	111.539

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

using model chemistry: mPW1PW91/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	0.843
2	O	-0.445
3	O	-0.445
4	C	-0.094
5	H	0.046
6	C	-0.054
7	H	0.048
8	C	-0.098
9	H	0.100
10	H	0.100

	x	y	z	Total
	-2.069	-4.353	0.000	4.820
CHELPG
AIM
ESP

<r²>	149.595
(<r²>)^1/2	12.231

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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