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	hartrees
Energy at 0K	-665.407928
Energy at 298.15K	-665.413792
HF Energy	-665.407928
Nuclear repulsion energy	317.257847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3137	0.88
2	A'	3200	3096	0.77
3	A'	3071	2972	3.67
4	A'	1612	1560	1.17
5	A'	1455	1408	4.40
6	A'	1276	1234	28.08
7	A'	1203	1164	66.80
8	A'	1137	1100	139.84
9	A'	1040	1006	4.57
10	A'	961	929	3.69
11	A'	840	812	2.21
12	A'	716	693	42.48
13	A'	608	588	31.16
14	A'	416	403	17.68
15	A'	394	381	11.92
16	A"	3135	3033	0.25
17	A"	1315	1272	234.99
18	A"	1089	1054	0.71
19	A"	946	915	2.11
20	A"	913	884	3.44
21	A"	722	698	56.42
22	A"	436	422	1.31
23	A"	261	252	0.18
24	A"	213	206	0.66

Atom	x (Å)	y (Å)	z (Å)
S1	-0.021	0.498	0.000
O2	-0.021	1.229	1.248
O3	-0.021	1.229	-1.248
C4	-1.113	-0.915	0.000
H5	-2.188	-0.986	0.000
C6	-0.111	-1.793	0.000
H7	-0.147	-2.872	0.000
C8	1.139	-0.928	0.000
H9	1.752	-0.980	0.898
H10	1.752	-0.980	-0.898

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4465	1.4465	1.7856	2.6273	2.2930	3.3729	1.8387	2.4766	2.4766
O2	1.4465		2.4967	2.7103	3.3414	3.2709	4.2889	2.7492	2.8537	3.5535
O3	1.4465	2.4967		2.7103	3.3414	3.2709	4.2889	2.7492	3.5535	2.8537
C4	1.7856	2.7103	2.7103		1.0783	1.3323	2.1829	2.2518	3.0026	3.0026
H5	2.6273	3.3414	3.3414	1.0783		2.2288	2.7796	3.3282	4.0414	4.0414
C6	2.2930	3.2709	3.2709	1.3323	2.2288		1.0799	1.5198	2.2220	2.2220
H7	3.3729	4.2889	4.2889	2.1829	2.7796	1.0799		2.3307	2.8271	2.8271
C8	1.8387	2.7492	2.7492	2.2518	3.3282	1.5198	2.3307		1.0883	1.0883
H9	2.4766	2.8537	3.5535	3.0026	4.0414	2.2220	2.8271	1.0883		1.7958
H10	2.4766	3.5535	2.8537	3.0026	4.0414	2.2220	2.8271	1.0883	1.7958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.499	S1	C4	C6	93.548
S1	C8	C6	85.559	S1	C8	H9	113.068
S1	C8	H10	113.068	O2	S1	O3	119.313
O2	S1	C4	113.564	O2	S1	C8	113.076
O3	S1	C4	113.564	O3	S1	C8	113.076
C4	S1	C8	76.806	C4	C6	H7	129.334
C4	C6	C8	104.087	H5	C4	C6	134.953
C6	C8	H9	115.863	C6	C8	H10	115.863
H7	C6	C8	126.579	H9	C8	H10	111.191

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	1.881
2	O	-0.871
3	O	-0.871
4	C	-0.708
5	H	0.471
6	C	-0.352
7	H	0.384
8	C	-0.391
9	H	0.229
10	H	0.229

	x	y	z	Total
	-2.191	-4.607	0.000	5.101
CHELPG
AIM
ESP

	x	y	z
x	8.756	0.431	0.000
y	0.431	10.319	0.000
z	0.000	0.000	7.715

<r²>	149.206
(<r²>)^1/2	12.215

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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