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	hartrees
Energy at 0K	-664.945880
Energy at 298.15K	-664.951075
Nuclear repulsion energy	297.468745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3346	3191	4.97
2	A	3268	3117	1.03
3	A	3141	2996	0.07
4	A	1650	1574	0.19
5	A	1478	1409	8.03
6	A	1270	1211	20.27
7	A	1183	1129	9.52
8	A	1049	1001	0.14
9	A	1001	955	14.19
10	A	882	842	52.02
11	A	771	735	10.75
12	A	608	579	35.51
13	A	525	500	9.84
14	A	319	305	19.52
15	A	275	262	13.22
16	A	3232	3082	0.35
17	A	1097	1046	9.44
18	A	1002	956	73.78
19	A	953	909	9.67
20	A	865	825	25.71
21	A	752	717	67.78
22	A	394	376	0.87
23	A	186	178	0.09
24	A	179	171	1.57

Atom	x (Å)	y (Å)	z (Å)
S1	0.205	0.474	0.000
O2	0.576	1.223	1.395
O3	0.576	1.223	-1.395
C4	-1.463	-0.421	0.000
H5	-2.455	-0.001	0.000
C6	-0.917	-1.639	0.000
H7	-1.429	-2.593	0.000
C8	0.576	-1.456	0.000
H9	1.112	-1.731	0.908
H10	1.112	-1.731	-0.908

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.6260	1.6260	1.8936	2.7023	2.3930	3.4752	1.9651	2.5508	2.5508
O2	1.6260		2.7901	2.9675	3.5536	3.5166	4.5304	3.0203	3.0412	3.7833
O3	1.6260	2.7901		2.9675	3.5536	3.5166	4.5304	3.0203	3.7833	3.0412
C4	1.8936	2.9675	2.9675		1.0769	1.3349	2.1719	2.2865	3.0285	3.0285
H5	2.7023	3.5536	3.5536	1.0769		2.2468	2.7873	3.3617	4.0669	4.0669
C6	2.3930	3.5166	3.5166	1.3349	2.2468		1.0822	1.5041	2.2250	2.2250
H7	3.4752	4.5304	4.5304	2.1719	2.7873	1.0822		2.3048	2.8330	2.8330
C8	1.9651	3.0203	3.0203	2.2865	3.3617	1.5041	2.3048		1.0895	1.0895
H9	2.5508	3.0412	3.7833	3.0285	4.0669	2.2250	2.8330	1.0895		1.8152
H10	2.5508	3.7833	3.0412	3.0285	4.0669	2.2250	2.8330	1.0895	1.8152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	128.830	S1	C4	C6	94.066
S1	C8	C6	86.142	S1	C8	H9	109.904
S1	C8	H10	109.904	O2	S1	O3	118.172
O2	S1	C4	114.731	O2	S1	C8	114.167
O3	S1	C4	114.731	O3	S1	C8	114.167
C4	S1	C8	72.650	C4	C6	H7	127.620
C4	C6	C8	107.142	H5	C4	C6	137.104
C6	C8	H9	117.262	C6	C8	H10	117.262
H7	C6	C8	125.238	H9	C8	H10	112.816

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	1.180
2	O	-0.551
3	O	-0.551
4	C	-0.411
5	H	0.229
6	C	-0.040
7	H	0.226
8	C	-0.582
9	H	0.250
10	H	0.250

	x	y	z	Total
	-2.644	-6.126	0.000	6.672
CHELPG
AIM
ESP

	x	y	z
x	7.405	0.645	0.000
y	0.645	10.004	0.000
z	0.000	0.000	6.763

<r²>	166.285
(<r²>)^1/2	12.895

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)