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	hartrees
Energy at 0K	-665.178705
Energy at 298.15K	-665.184590
Nuclear repulsion energy	318.627047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3305	3138	1.01
2	A	3261	3096	1.26
3	A	3125	2966	2.22
4	A	1661	1576	1.81
5	A	1480	1405	3.48
6	A	1298	1232	37.91
7	A	1222	1160	84.89
8	A	1168	1109	114.98
9	A	1056	1002	2.20
10	A	991	941	4.50
11	A	850	807	3.48
12	A	755	717	48.67
13	A	635	602	29.85
14	A	427	405	20.75
15	A	410	389	13.08
16	A	3195	3033	0.23
17	A	1370	1301	219.38
18	A	1096	1040	0.88
19	A	952	904	2.33
20	A	923	876	0.72
21	A	732	695	68.52
22	A	434	412	1.58
23	A	259	245	0.36
24	A	210	199	1.15

Atom	x (Å)	y (Å)	z (Å)
S1	0.214	0.448	0.000
O2	0.561	1.089	1.260
O3	0.561	1.089	-1.260
C4	-1.410	-0.278	0.000
H5	-2.394	0.168	0.000
C6	-0.936	-1.524	0.000
H7	-1.479	-2.461	0.000
C8	0.561	-1.355	0.000
H9	1.082	-1.686	0.900
H10	1.082	-1.686	-0.900

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4554	1.4554	1.7795	2.6238	2.2834	3.3667	1.8362	2.4733	2.4733
O2	1.4554		2.5195	2.7098	3.3424	3.2647	4.2846	2.7496	2.8461	3.5549
O3	1.4554	2.5195		2.7098	3.3424	3.2647	4.2846	2.7496	3.5549	2.8461
C4	1.7795	2.7098	2.7098		1.0809	1.3333	2.1844	2.2462	2.9999	2.9999
H5	2.6238	3.3424	3.3424	1.0809		2.2344	2.7846	3.3251	4.0410	4.0410
C6	2.2834	3.2647	3.2647	1.3333	2.2344		1.0833	1.5066	2.2148	2.2148
H7	3.3667	4.2846	4.2846	2.1844	2.7846	1.0833		2.3210	2.8227	2.8227
C8	1.8362	2.7496	2.7496	2.2462	3.3251	1.5066	2.3210		1.0912	1.0912
H9	2.4733	2.8461	3.5549	2.9999	4.0410	2.2148	2.8227	1.0912		1.8008
H10	2.4733	3.5549	2.8461	2.9999	4.0410	2.2148	2.8227	1.0912	1.8008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.509	S1	C4	C6	93.255
S1	C8	C6	85.568	S1	C8	H9	112.823
S1	C8	H10	112.823	O2	S1	O3	119.900
O2	S1	C4	113.416	O2	S1	C8	112.793
O3	S1	C4	113.416	O3	S1	C8	112.793
C4	S1	C8	76.794	C4	C6	H7	129.065
C4	C6	C8	104.384	H5	C4	C6	135.236
C6	C8	H9	116.070	C6	C8	H10	116.070
H7	C6	C8	126.551	H9	C8	H10	111.205

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

using model chemistry: B1B95/6-31G*

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	1.113
2	O	-0.500
3	O	-0.500
4	C	-0.326
5	H	0.215
6	C	-0.119
7	H	0.207
8	C	-0.561
9	H	0.235
10	H	0.235

	x	y	z	Total
	-2.163	-4.504	0.000	4.996
CHELPG
AIM
ESP

	x	y	z
x	7.089	0.188	0.000
y	0.188	8.467	0.000
z	0.000	0.000	5.725

<r²>	147.146
(<r²>)^1/2	12.130

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

using model chemistry: B1B95/6-31G*

States and conformations

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