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	hartrees
Energy at 0K	-662.822115
Energy at 298.15K	-662.827796
Nuclear repulsion energy	317.147478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3142	3.07
2	A	3157	3098	0.86
3	A	3020	2964	0.25
4	A	1606	1576	0.75
5	A	1387	1361	7.13
6	A	1238	1214	36.02
7	A	1163	1141	152.18
8	A	1122	1101	17.88
9	A	1003	984	0.10
10	A	966	948	7.98
11	A	815	800	2.17
12	A	716	702	45.73
13	A	607	596	26.22
14	A	408	400	16.86
15	A	383	376	7.68
16	A	3094	3036	0.22
17	A	1340	1315	179.60
18	A	1034	1015	1.05
19	A	901	884	1.47
20	A	860	844	1.26
21	A	692	680	67.83
22	A	411	403	3.08
23	A	243	239	0.34
24	A	206	203	0.74

Atom	x (Å)	y (Å)	z (Å)
S1	0.213	0.451	0.000
O2	0.561	1.095	1.270
O3	0.561	1.095	-1.270
C4	-1.414	-0.281	0.000
H5	-2.410	0.166	0.000
C6	-0.927	-1.529	0.000
H7	-1.475	-2.476	0.000
C8	0.561	-1.362	0.000
H9	1.091	-1.691	0.909
H10	1.091	-1.691	-0.909

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4657	1.4657	1.7836	2.6380	2.2844	3.3787	1.8456	2.4867	2.4867
O2	1.4657		2.5398	2.7210	3.3614	3.2725	4.3021	2.7653	2.8583	3.5763
O3	1.4657	2.5398		2.7210	3.3614	3.2725	4.3021	2.7653	3.5763	2.8583
C4	1.7836	2.7210	2.7210		1.0917	1.3394	2.1959	2.2509	3.0142	3.0142
H5	2.6380	3.3614	3.3614	1.0917		2.2518	2.8023	3.3403	4.0652	4.0652
C6	2.2844	3.2725	3.2725	1.3394	2.2518		1.0943	1.4973	2.2190	2.2190
H7	3.3787	4.3021	4.3021	2.1959	2.8023	1.0943		2.3210	2.8331	2.8331
C8	1.8456	2.7653	2.7653	2.2509	3.3403	1.4973	2.3210		1.1027	1.1027
H9	2.4867	2.8583	3.5763	3.0142	4.0652	2.2190	2.8331	1.1027		1.8190
H10	2.4867	3.5763	2.8583	3.0142	4.0652	2.2190	2.8331	1.1027	1.8190

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.614	S1	C4	C6	92.918
S1	C8	C6	85.542	S1	C8	H9	112.559
S1	C8	H10	112.559	O2	S1	O3	120.084
O2	S1	C4	113.371	O2	S1	C8	112.753
O3	S1	C4	113.371	O3	S1	C8	112.753
C4	S1	C8	76.645	C4	C6	H7	128.638
C4	C6	C8	104.894	H5	C4	C6	135.468
C6	C8	H9	116.359	C6	C8	H10	116.359
H7	C6	C8	126.467	H9	C8	H10	111.129

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

using model chemistry: LSDA/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	0.906
2	O	-0.422
3	O	-0.422
4	C	-0.250
5	H	0.174
6	C	-0.086
7	H	0.170
8	C	-0.485
9	H	0.208
10	H	0.208

	x	y	z	Total
	-2.017	-4.314	0.000	4.763
CHELPG
AIM
ESP

	x	y	z
x	7.467	0.270	0.000
y	0.270	8.818	0.000
z	0.000	0.000	5.994

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G**

States and conformations

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