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	hartrees
Energy at 0K	-664.924391
Energy at 298.15K	-664.930057
Nuclear repulsion energy	315.170462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3150	0.43
2	A	3127	3105	1.33
3	A	3005	2984	3.63
4	A	1566	1555	0.77
5	A	1394	1385	4.48
6	A	1229	1221	25.06
7	A	1150	1142	103.53
8	A	1102	1094	73.74
9	A	997	990	1.52
10	A	948	942	5.13
11	A	803	798	1.75
12	A	683	678	43.22
13	A	584	580	29.01
14	A	400	397	14.26
15	A	376	373	7.06
16	A	3069	3048	0.36
17	A	1293	1284	183.25
18	A	1042	1034	1.09
19	A	904	897	2.34
20	A	861	855	3.24
21	A	689	684	55.19
22	A	414	411	1.65
23	A	249	247	0.21
24	A	204	202	0.49

Atom	x (Å)	y (Å)	z (Å)
S1	0.218	0.459	0.000
O2	0.564	1.108	1.270
O3	0.564	1.108	-1.270
C4	-1.426	-0.294	0.000
H5	-2.420	0.146	0.000
C6	-0.938	-1.542	0.000
H7	-1.484	-2.485	0.000
C8	0.564	-1.382	0.000
H9	1.089	-1.709	0.907
H10	1.089	-1.709	-0.907

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4677	1.4677	1.8081	2.6571	2.3110	3.4009	1.8725	2.5057	2.5057
O2	1.4677		2.5403	2.7454	3.3832	3.3003	4.3266	2.7946	2.8880	3.5983
O3	1.4677	2.5403		2.7454	3.3832	3.3003	4.3266	2.7946	3.5983	2.8880
C4	1.8081	2.7454	2.7454		1.0871	1.3407	2.1925	2.2681	3.0245	3.0245
H5	2.6571	3.3832	3.3832	1.0871		2.2465	2.7925	3.3526	4.0711	4.0711
C6	2.3110	3.3003	3.3003	1.3407	2.2465		1.0898	1.5107	2.2263	2.2263
H7	3.4009	4.3266	4.3266	2.1925	2.7925	1.0898		2.3269	2.8362	2.8362
C8	1.8725	2.7946	2.7946	2.2681	3.3526	1.5107	2.3269		1.0975	1.0975
H9	2.5057	2.8880	3.5983	3.0245	4.0711	2.2263	2.8362	1.0975		1.8137
H10	2.5057	3.5983	2.8880	3.0245	4.0711	2.2263	2.8362	1.0975	1.8137

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.582	S1	C4	C6	93.240
S1	C8	C6	85.463	S1	C8	H9	112.423
S1	C8	H10	112.423	O2	S1	O3	119.859
O2	S1	C4	113.469	O2	S1	C8	113.021
O3	S1	C4	113.469	O3	S1	C8	113.021
C4	S1	C8	76.060	C4	C6	H7	128.568
C4	C6	C8	105.237	H5	C4	C6	135.178
C6	C8	H9	116.312	C6	C8	H10	116.312
H7	C6	C8	126.196	H9	C8	H10	111.443

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

using model chemistry: PBEPBE/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	0.700
2	O	-0.389
3	O	-0.389
4	C	-0.119
5	H	0.120
6	C	-0.141
7	H	0.129
8	C	-0.136
9	H	0.112
10	H	0.112

	x	y	z	Total
	-1.993	-4.170	0.000	4.621
CHELPG
AIM
ESP

	x	y	z
x	8.396	0.383	0.000
y	0.383	9.895	0.000
z	0.000	0.000	7.028

<r²>	150.344
(<r²>)^1/2	12.261

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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