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	hartrees
Energy at 0K	-59.979823
Energy at 298.15K	-59.986074
Nuclear repulsion energy	123.429464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3459	3107	1.35
2	A	3417	3068	3.43
3	A	3292	2956	14.06
4	A	1775	1594	6.21
5	A	1599	1436	1.43
6	A	1403	1260	58.47
7	A	1340	1204	17.66
8	A	1232	1107	250.46
9	A	1134	1018	14.46
10	A	1031	926	2.38
11	A	936	841	6.62
12	A	845	759	45.32
13	A	701	630	30.38
14	A	472	424	36.93
15	A	459	412	33.74
16	A	3371	3027	7.29
17	A	1409	1265	329.11
18	A	1187	1066	0.77
19	A	1028	923	5.19
20	A	1020	916	0.55
21	A	803	721	87.58
22	A	466	419	0.28
23	A	293	263	0.32
24	A	218	195	1.75

Atom	x (Å)	y (Å)	z (Å)
S1	0.240	0.519	0.000
O2	0.592	1.164	1.245
O3	0.592	1.164	-1.245
C4	-1.392	-0.198	0.000
H5	-2.368	0.257	0.000
C6	-0.928	-1.460	0.000
H7	-1.473	-2.391	0.000
C8	0.592	-1.276	0.000
H9	1.106	-1.604	0.899
H10	1.106	-1.604	-0.899

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4454	1.4454	1.7827	2.6213	2.2978	3.3766	1.8285	2.4622	2.4622
O2	1.4454		2.4893	2.7093	3.3365	3.2778	4.2955	2.7388	2.8365	3.5384
O3	1.4454	2.4893		2.7093	3.3365	3.2778	4.2955	2.7388	3.5384	2.8365
C4	1.7827	2.7093	2.7093		1.0768	1.3447	2.1946	2.2579	3.0039	3.0039
H5	2.6213	3.3365	3.3365	1.0768		2.2411	2.7953	3.3333	4.0421	4.0421
C6	2.2978	3.2778	3.2778	1.3447	2.2411		1.0789	1.5310	2.2280	2.2280
H7	3.3766	4.2955	4.2955	2.1946	2.7953	1.0789		2.3470	2.8420	2.8420
C8	1.8285	2.7388	2.7388	2.2579	3.3333	1.5310	2.3470		1.0860	1.0860
H9	2.4622	2.8365	3.5384	3.0039	4.0421	2.2280	2.8420	1.0860		1.7974
H10	2.4622	3.5384	2.8365	3.0039	4.0421	2.2280	2.8420	1.0860	1.7974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.296	S1	C4	C6	93.509
S1	C8	C6	85.824	S1	C8	H9	112.814
S1	C8	H10	112.814	O2	S1	O3	118.880
O2	S1	C4	113.716	O2	S1	C8	113.038
O3	S1	C4	113.716	O3	S1	C8	113.038
C4	S1	C8	77.389	C4	C6	H7	129.458
C4	C6	C8	103.277	H5	C4	C6	135.195
C6	C8	H9	115.670	C6	C8	H10	115.670
H7	C6	C8	127.265	H9	C8	H10	111.690

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

using model chemistry: HF/CEP-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	0.574
2	O	-0.459
3	O	-0.459
4	C	-0.152
5	H	0.303
6	C	-0.280
7	H	0.284
8	C	-0.171
9	H	0.180
10	H	0.180

	x	y	z	Total
	-2.527	-5.414	0.000	5.975
CHELPG
AIM
ESP

	x	y	z
x	6.883	0.039	0.000
y	0.039	8.498	0.000
z	0.000	0.000	5.572

<r²>	117.721
(<r²>)^1/2	10.850

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

using model chemistry: HF/CEP-31G*

States and conformations

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