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	hartrees
Energy at 0K	-665.245873
Energy at 298.15K	-665.251684
Nuclear repulsion energy	315.576848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3267	3139	1.00
2	A	3223	3097	1.13
3	A	3087	2966	3.44
4	A	1629	1565	1.22
5	A	1467	1410	2.32
6	A	1281	1231	26.30
7	A	1200	1153	56.85
8	A	1132	1088	130.63
9	A	1047	1006	5.27
10	A	967	929	3.54
11	A	837	804	2.61
12	A	723	694	49.94
13	A	613	589	29.62
14	A	415	399	18.36
15	A	388	373	10.89
16	A	3156	3032	0.85
17	A	1324	1272	203.32
18	A	1084	1041	0.88
19	A	942	905	2.24
20	A	906	871	1.11
21	A	726	697	61.91
22	A	432	415	1.32
23	A	252	242	0.33
24	A	213	205	1.17

Atom	x (Å)	y (Å)	z (Å)
S1	0.218	0.457	0.000
O2	0.565	1.105	1.270
O3	0.565	1.105	-1.270
C4	-1.422	-0.293	0.000
H5	-2.408	0.152	0.000
C6	-0.942	-1.542	0.000
H7	-1.487	-2.480	0.000
C8	0.565	-1.376	0.000
H9	1.086	-1.706	0.902
H10	1.086	-1.706	-0.902

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4673	1.4673	1.8029	2.6436	2.3112	3.3961	1.8664	2.4998	2.4998
O2	1.4673		2.5399	2.7411	3.3704	3.3000	4.3215	2.7877	2.8828	3.5907
O3	1.4673	2.5399		2.7411	3.3704	3.3000	4.3215	2.7877	3.5907	2.8828
C4	1.8029	2.7411	2.7411		1.0823	1.3376	2.1880	2.2627	3.0168	3.0168
H5	2.6436	3.3704	3.3704	1.0823		2.2401	2.7889	3.3429	4.0595	4.0595
C6	2.3112	3.3000	3.3000	1.3376	2.2401		1.0849	1.5160	2.2263	2.2263
H7	3.3961	4.3215	4.3215	2.1880	2.7889	1.0849		2.3294	2.8345	2.8345
C8	1.8664	2.7877	2.7877	2.2627	3.3429	1.5160	2.3294		1.0931	1.0931
H9	2.4998	2.8828	3.5907	3.0168	4.0595	2.2263	2.8345	1.0931		1.8044
H10	2.4998	3.5907	2.8828	3.0168	4.0595	2.2263	2.8345	1.0931	1.8044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.120	S1	C4	C6	93.589
S1	C8	C6	85.540	S1	C8	H9	112.642
S1	C8	H10	112.642	O2	S1	O3	119.881
O2	S1	C4	113.505	O2	S1	C8	112.945
O3	S1	C4	113.505	O3	S1	C8	112.945
C4	S1	C8	76.122	C4	C6	H7	128.874
C4	C6	C8	104.748	H5	C4	C6	135.290
C6	C8	H9	116.207	C6	C8	H10	116.207
H7	C6	C8	126.378	H9	C8	H10	111.258

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

using model chemistry: B3LYP/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	1.083
2	O	-0.496
3	O	-0.496
4	C	-0.248
5	H	0.146
6	C	-0.054
7	H	0.140
8	C	-0.418
9	H	0.172
10	H	0.172

	x	y	z	Total
	-2.151	-4.518	0.000	5.004
CHELPG
AIM
ESP

	x	y	z
x	7.256	0.223	0.000
y	0.223	8.739	0.000
z	0.000	0.000	5.852

<r²>	149.881
(<r²>)^1/2	12.243

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

using model chemistry: B3LYP/6-31G**

States and conformations

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