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	hartrees
Energy at 0K	-665.251797
Energy at 298.15K	-665.257710
Nuclear repulsion energy	318.684858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3249	3124	0.82
2	A	3204	3081	1.09
3	A	3080	2962	3.08
4	A	1623	1560	1.48
5	A	1444	1389	4.79
6	A	1280	1231	36.92
7	A	1208	1162	122.81
8	A	1159	1114	78.72
9	A	1041	1001	1.31
10	A	974	936	5.31
11	A	844	812	2.88
12	A	731	703	46.44
13	A	623	599	32.75
14	A	425	409	17.99
15	A	407	392	11.68
16	A	3148	3027	0.19
17	A	1358	1305	214.47
18	A	1085	1044	1.08
19	A	947	911	1.97
20	A	912	877	3.45
21	A	725	697	59.19
22	A	435	418	1.46
23	A	265	255	0.21
24	A	212	204	0.68

Atom	x (Å)	y (Å)	z (Å)
S1	0.217	0.451	0.000
O2	0.562	1.094	1.252
O3	0.562	1.094	-1.252
C4	-1.414	-0.283	0.000
H5	-2.400	0.157	0.000
C6	-0.937	-1.526	0.000
H7	-1.481	-2.462	0.000
C8	0.562	-1.361	0.000
H9	1.080	-1.690	0.900
H10	1.080	-1.690	-0.900

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4492	1.4492	1.7878	2.6329	2.2886	3.3711	1.8448	2.4779	2.4779
O2	1.4492		2.5040	2.7141	3.3492	3.2675	4.2874	2.7560	2.8535	3.5568
O3	1.4492	2.5040		2.7141	3.3492	3.2675	4.2874	2.7560	3.5568	2.8535
C4	1.7878	2.7141	2.7141		1.0798	1.3310	2.1794	2.2506	3.0017	3.0017
H5	2.6329	3.3492	3.3492	1.0798		2.2296	2.7747	3.3281	4.0413	4.0413
C6	2.2886	3.2675	3.2675	1.3310	2.2296		1.0824	1.5078	2.2151	2.2151
H7	3.3711	4.2874	4.2874	2.1794	2.7747	1.0824		2.3204	2.8225	2.8225
C8	1.8448	2.7560	2.7560	2.2506	3.3281	1.5078	2.3204		1.0897	1.0897
H9	2.4779	2.8535	3.5568	3.0017	4.0413	2.2151	2.8225	1.0897		1.8006
H10	2.4779	3.5568	2.8535	3.0017	4.0413	2.2151	2.8225	1.0897	1.8006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.725	S1	C4	C6	93.250
S1	C8	C6	85.474	S1	C8	H9	112.669
S1	C8	H10	112.669	O2	S1	O3	119.522
O2	S1	C4	113.542	O2	S1	C8	113.030
O3	S1	C4	113.542	O3	S1	C8	113.030
C4	S1	C8	76.550	C4	C6	H7	128.828
C4	C6	C8	104.726	H5	C4	C6	135.025
C6	C8	H9	116.107	C6	C8	H10	116.107
H7	C6	C8	126.446	H9	C8	H10	111.421

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

using model chemistry: B3PW91/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	0.768
2	O	-0.430
3	O	-0.430
4	C	-0.124
5	H	0.126
6	C	-0.141
7	H	0.135
8	C	-0.138
9	H	0.116
10	H	0.116

	x	y	z	Total
	-2.123	-4.413	0.000	4.897
CHELPG
AIM
ESP

<r²>	147.469
(<r²>)^1/2	12.144

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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