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	hartrees
Energy at 0K	-663.224397
Energy at 298.15K	-663.230826
HF Energy	-663.224397
Nuclear repulsion energy	325.360985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3406	3087	1.22
2	A'	3364	3049	1.29
3	A'	3226	2924	6.99
4	A'	1753	1589	6.90
5	A'	1588	1439	3.83
6	A'	1415	1283	82.56
7	A'	1356	1229	117.39
8	A'	1297	1176	150.21
9	A'	1148	1041	2.27
10	A'	1023	927	4.73
11	A'	947	859	6.41
12	A'	850	770	49.94
13	A'	719	652	46.65
14	A'	496	449	28.37
15	A'	483	438	27.67
16	A"	3289	2981	1.63
17	A"	1504	1363	320.00
18	A"	1202	1089	1.14
19	A"	1061	962	1.15
20	A"	1036	939	5.58
21	A"	813	737	66.54
22	A"	493	447	0.98
23	A"	310	281	0.27
24	A"	236	214	0.93

Atom	x (Å)	y (Å)	z (Å)
S1	-0.018	0.487	0.000
O2	-0.018	1.214	1.223
O3	-0.018	1.214	-1.223
C4	-1.102	-0.901	0.000
H5	-2.168	-0.966	0.000
C6	-0.116	-1.770	0.000
H7	-0.160	-2.840	0.000
C8	1.127	-0.913	0.000
H9	1.732	-0.954	0.893
H10	1.732	-0.954	-0.893

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4229	1.4229	1.7607	2.5945	2.2585	3.3297	1.8090	2.4368	2.4368
O2	1.4229		2.4459	2.6727	3.2970	3.2261	4.2368	2.7080	2.8063	3.4988
O3	1.4229	2.4459		2.6727	3.2970	3.2261	4.2368	2.7080	3.4988	2.8063
C4	1.7607	2.6727	2.6727		1.0676	1.3143	2.1559	2.2298	2.9723	2.9723
H5	2.5945	3.2970	3.2970	1.0676		2.2035	2.7462	3.2958	4.0011	4.0011
C6	2.2585	3.2261	3.2261	1.3143	2.2035		1.0712	1.5100	2.2087	2.2087
H7	3.3297	4.2368	4.2368	2.1559	2.7462	1.0712		2.3176	2.8169	2.8169
C8	1.8090	2.7080	2.7080	2.2298	3.2958	1.5100	2.3176		1.0790	1.0790
H9	2.4368	2.8063	3.4988	2.9723	4.0011	2.2087	2.8169	1.0790		1.7851
H10	2.4368	3.4988	2.8063	2.9723	4.0011	2.2087	2.8169	1.0790	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.511	S1	C4	C6	93.383
S1	C8	C6	85.254	S1	C8	H9	112.615
S1	C8	H10	112.615	O2	S1	O3	118.516
O2	S1	C4	113.755	O2	S1	C8	113.300
O3	S1	C4	113.755	O3	S1	C8	113.300
C4	S1	C8	77.299	C4	C6	H7	129.017
C4	C6	C8	104.064	H5	C4	C6	135.106
C6	C8	H9	116.108	C6	C8	H10	116.108
H7	C6	C8	126.919	H9	C8	H10	111.631

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

using model chemistry: HF/Def2TZVPP

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	1.118
2	O	-0.576
3	O	-0.576
4	C	-0.168
5	H	0.114
6	C	-0.085
7	H	0.114
8	C	-0.149
9	H	0.104
10	H	0.104

	x	y	z	Total
	0.254	-5.426	0.000	5.432
CHELPG
AIM
ESP

	x	y	z
x	7.525	-0.516	0.000
y	-0.516	8.413	0.000
z	0.000	0.000	6.309

<r²>	143.071
(<r²>)^1/2	11.961

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

using model chemistry: HF/Def2TZVPP

States and conformations

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