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	hartrees
Energy at 0K	-664.786475
Energy at 298.15K	-664.791964
Nuclear repulsion energy	311.004583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3157	0.49
2	A	3133	3115	0.85
3	A	3001	2984	3.18
4	A	1574	1565	0.77
5	A	1366	1359	3.70
6	A	1212	1205	20.88
7	A	1120	1113	75.94
8	A	1070	1064	94.62
9	A	975	969	2.03
10	A	946	940	4.85
11	A	783	778	1.63
12	A	651	647	48.40
13	A	565	562	25.75
14	A	381	379	15.07
15	A	355	353	5.95
16	A	3078	3060	0.38
17	A	1256	1249	169.67
18	A	1024	1018	0.69
19	A	888	882	2.07
20	A	830	825	3.64
21	A	677	673	53.95
22	A	395	392	1.08
23	A	234	233	0.29
24	A	195	194	0.77

Atom	x (Å)	y (Å)	z (Å)
S1	0.219	0.468	0.000
O2	0.566	1.123	1.299
O3	0.566	1.123	-1.299
C4	-1.436	-0.310	0.000
H5	-2.444	0.125	0.000
C6	-0.936	-1.564	0.000
H7	-1.485	-2.517	0.000
C8	0.566	-1.396	0.000
H9	1.099	-1.720	0.916
H10	1.099	-1.720	-0.916

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4955	1.4955	1.8292	2.6855	2.3375	3.4376	1.8960	2.5299	2.5299
O2	1.4955		2.5980	2.7839	3.4271	3.3411	4.3756	2.8342	2.9178	3.6432
O3	1.4955	2.5980		2.7839	3.4271	3.3411	4.3756	2.8342	3.6432	2.9178
C4	1.8292	2.7839	2.7839		1.0981	1.3493	2.2074	2.2775	3.0416	3.0416
H5	2.6855	3.4271	3.4271	1.0981		2.2639	2.8107	3.3727	4.0982	4.0982
C6	2.3375	3.3411	3.3411	1.3493	2.2639		1.1002	1.5118	2.2372	2.2372
H7	3.4376	4.3756	4.3756	2.2074	2.8107	1.1002		2.3378	2.8551	2.8551
C8	1.8960	2.8342	2.8342	2.2775	3.3727	1.5118	2.3378		1.1080	1.1080
H9	2.5299	2.9178	3.6432	3.0416	4.0982	2.2372	2.8551	1.1080		1.8320
H10	2.5299	3.6432	2.9178	3.0416	4.0982	2.2372	2.8551	1.1080	1.8320

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.464	S1	C4	C6	93.449
S1	C8	C6	85.832	S1	C8	H9	112.052
S1	C8	H10	112.052	O2	S1	O3	120.593
O2	S1	C4	113.337	O2	S1	C8	112.840
O3	S1	C4	113.337	O3	S1	C8	112.840
C4	S1	C8	75.354	C4	C6	H7	128.334
C4	C6	C8	105.365	H5	C4	C6	135.087
C6	C8	H9	116.441	C6	C8	H10	116.441
H7	C6	C8	126.301	H9	C8	H10	111.519

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

using model chemistry: PBEPBE/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	0.739
2	O	-0.389
3	O	-0.389
4	C	-0.070
5	H	0.025
6	C	-0.033
7	H	0.028
8	C	-0.080
9	H	0.085
10	H	0.085

	x	y	z	Total
	-1.873	-3.978	0.000	4.397
CHELPG
AIM
ESP

	x	y	z
x	7.856	0.319	0.000
y	0.319	9.373	0.000
z	0.000	0.000	6.338

<r²>	153.429
(<r²>)^1/2	12.387

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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