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	hartrees
Energy at 0K	-665.234856
Energy at 298.15K	-665.240663
Nuclear repulsion energy	315.062004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3280	3143	1.40
2	A	3235	3100	0.79
3	A	3105	2975	2.82
4	A	1639	1571	1.05
5	A	1439	1379	4.40
6	A	1277	1224	28.43
7	A	1190	1140	51.12
8	A	1120	1074	144.72
9	A	1034	991	8.43
10	A	979	938	3.09
11	A	838	804	2.79
12	A	723	693	37.11
13	A	610	585	23.39
14	A	406	389	21.63
15	A	392	376	14.48
16	A	3184	3052	0.02
17	A	1285	1231	226.75
18	A	1075	1031	0.63
19	A	921	882	3.05
20	A	897	860	3.12
21	A	710	680	58.83
22	A	424	406	1.38
23	A	254	244	0.18
24	A	204	196	0.60

Atom	x (Å)	y (Å)	z (Å)
S1	0.214	0.452	0.000
O2	0.565	1.109	1.278
O3	0.565	1.109	-1.278
C4	-1.421	-0.297	0.000
H5	-2.411	0.150	0.000
C6	-0.935	-1.543	0.000
H7	-1.480	-2.485	0.000
C8	0.565	-1.371	0.000
H9	1.089	-1.691	0.907
H10	1.089	-1.691	-0.907

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4791	1.4791	1.7988	2.6430	2.3020	3.3908	1.8565	2.4862	2.4862
O2	1.4791		2.5562	2.7483	3.3778	3.3034	4.3279	2.7899	2.8727	3.5902
O3	1.4791	2.5562		2.7483	3.3778	3.3034	4.3279	2.7899	3.5902	2.8727
C4	1.7988	2.7483	2.7483		1.0862	1.3377	2.1894	2.2580	3.0112	3.0112
H5	2.6430	3.3778	3.3778	1.0862		2.2464	2.7952	3.3423	4.0575	4.0575
C6	2.3020	3.3034	3.3034	1.3377	2.2464		1.0888	1.5091	2.2222	2.2222
H7	3.3908	4.3279	4.3279	2.1894	2.7952	1.0888		2.3283	2.8372	2.8372
C8	1.8565	2.7899	2.7899	2.2580	3.3423	1.5091	2.3283		1.0953	1.0953
H9	2.4862	2.8727	3.5902	3.0112	4.0575	2.2222	2.8372	1.0953		1.8141
H10	2.4862	3.5902	2.8727	3.0112	4.0575	2.2222	2.8372	1.0953	1.8141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.117	S1	C4	C6	93.266
S1	C8	C6	85.652	S1	C8	H9	112.169
S1	C8	H10	112.169	O2	S1	O3	119.567
O2	S1	C4	113.593	O2	S1	C8	113.037
O3	S1	C4	113.593	O3	S1	C8	113.037
C4	S1	C8	76.281	C4	C6	H7	128.626
C4	C6	C8	104.800	H5	C4	C6	135.617
C6	C8	H9	116.229	C6	C8	H10	116.229
H7	C6	C8	126.574	H9	C8	H10	111.810

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

using model chemistry: mPW1PW91/aug-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	2.116
2	O	-0.933
3	O	-0.933
4	C	-0.126
5	H	-0.309
6	C	0.653
7	H	-0.250
8	C	0.163
9	H	-0.190
10	H	-0.190

	x	y	z	Total
	-2.268	-4.793	0.000	5.303
CHELPG
AIM
ESP

	x	y	z
x	8.690	0.468	0.000
y	0.468	10.322	0.000
z	0.000	0.000	7.793

<r²>	150.434
(<r²>)^1/2	12.265

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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