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	hartrees
Energy at 0K	-665.230918
Energy at 298.15K	-665.236715
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3282	3144	1.39
2	A	3238	3101	0.91
3	A	3109	2978	2.47
4	A	1648	1578	1.12
5	A	1434	1373	4.30
6	A	1277	1224	29.19
7	A	1188	1138	57.26
8	A	1125	1078	141.24
9	A	1032	988	7.06
10	A	981	940	3.19
11	A	835	800	3.12
12	A	727	696	36.82
13	A	611	586	23.51
14	A	407	389	21.66
15	A	393	377	15.28
16	A	3188	3054	0.01
17	A	1292	1237	228.25
18	A	1072	1027	0.65
19	A	919	880	2.80
20	A	895	857	3.41
21	A	709	679	57.11
22	A	420	403	1.27
23	A	253	243	0.18
24	A	200	192	0.63

Atom	x (Å)	y (Å)	z (Å)
S1	0.213	0.449	0.000
O2	0.563	1.104	1.276
O3	0.563	1.104	-1.276
C4	-1.418	-0.292	0.000
H5	-2.407	0.153	0.000
C6	-0.932	-1.536	0.000
H7	-1.476	-2.478	0.000
C8	0.563	-1.365	0.000
H9	1.087	-1.684	0.906
H10	1.087	-1.684	-0.906

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4761	1.4761	1.7915	2.6367	2.2923	3.3797	1.8474	2.4767	2.4767
O2	1.4761		2.5515	2.7390	3.3697	3.2918	4.3148	2.7787	2.8605	3.5783
O3	1.4761	2.5515		2.7390	3.3697	3.2918	4.3148	2.7787	3.5783	2.8605
C4	1.7915	2.7390	2.7390		1.0847	1.3355	2.1862	2.2525	3.0047	3.0047
H5	2.6367	3.3697	3.3697	1.0847		2.2425	2.7903	3.3353	4.0495	4.0495
C6	2.2923	3.2918	3.2918	1.3355	2.2425		1.0874	1.5052	2.2175	2.2175
H7	3.3797	4.3148	4.3148	2.1862	2.7903	1.0874		2.3237	2.8319	2.8319
C8	1.8474	2.7787	2.7787	2.2525	3.3353	1.5052	2.3237		1.0937	1.0937
H9	2.4767	2.8605	3.5783	3.0047	4.0495	2.2175	2.8319	1.0937		1.8114
H10	2.4767	3.5783	2.8605	3.0047	4.0495	2.2175	2.8319	1.0937	1.8114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.309	S1	C4	C6	93.135
S1	C8	C6	85.629	S1	C8	H9	112.172
S1	C8	H10	112.172	O2	S1	O3	119.604
O2	S1	C4	113.556	O2	S1	C8	112.981
O3	S1	C4	113.556	O3	S1	C8	112.981
C4	S1	C8	76.470	C4	C6	H7	128.639
C4	C6	C8	104.765	H5	C4	C6	135.556
C6	C8	H9	116.234	C6	C8	H10	116.234
H7	C6	C8	126.596	H9	C8	H10	111.813

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

using model chemistry: B1B95/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	2.023
2	O	-0.918
3	O	-0.918
4	C	-0.010
5	H	-0.371
6	C	0.638
7	H	-0.317
8	C	0.400
9	H	-0.264
10	H	-0.264

	x	y	z	Total
	-2.272	-4.768	0.000	5.282
CHELPG
AIM
ESP

	x	y	z
x	8.674	0.466	0.000
y	0.466	10.264	0.000
z	0.000	0.000	7.755

<r²>	149.596
(<r²>)^1/2	12.231

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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