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	hartrees
Energy at 0K	-664.824440
Energy at 298.15K	-664.830276
HF Energy	-664.525575
Nuclear repulsion energy	316.145238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3300	3132	0.93
2	A'	3260	3094	1.02
3	A'	3125	2966	3.01
4	A'	1621	1539	1.17
5	A'	1502	1425	2.36
6	A'	1299	1233	27.19
7	A'	1222	1160	45.32
8	A'	1141	1083	136.17
9	A'	1061	1007	6.88
10	A'	983	933	2.94
11	A'	846	803	2.57
12	A'	740	702	51.67
13	A'	622	590	30.70
14	A'	419	397	19.08
15	A'	395	375	11.64
16	A"	3194	3032	0.64
17	A"	1333	1266	198.91
18	A"	1100	1045	0.78
19	A"	953	905	2.80
20	A"	911	865	0.35
21	A"	729	692	66.90
22	A"	433	411	1.09
23	A"	253	241	0.39
24	A"	213	202	1.24

Atom	x (Å)	y (Å)	z (Å)
S1	0.069	0.470	0.000
O2	0.069	1.248	1.319
O3	0.069	1.248	-1.319
C4	-1.155	-0.722	0.000
H5	-2.194	-0.649	0.000
C6	-0.310	-1.760	0.000
H7	-0.517	-2.781	0.000
C8	1.023	-1.093	0.000
H9	1.583	-1.304	0.894
H10	1.583	-1.304	-0.894

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.5315	1.5315	1.7085	2.5247	2.2616	3.3039	1.8313	2.4983	2.4983
O2	1.5315		2.6387	2.6682	3.2342	3.3058	4.2800	2.8514	2.9980	3.7021
O3	1.5315	2.6387		2.6682	3.2342	3.3058	4.2800	2.8514	3.7021	2.9980
C4	1.7085	2.6682	2.6682		1.0422	1.3381	2.1555	2.2088	2.9381	2.9381
H5	2.5247	3.2342	3.2342	1.0422		2.1878	2.7130	3.2477	3.9366	3.9366
C6	2.2616	3.3058	3.3058	1.3381	2.1878		1.0427	1.4898	2.1418	2.1418
H7	3.3039	4.2800	4.2800	2.1555	2.7130	1.0427		2.2853	2.7186	2.7186
C8	1.8313	2.8514	2.8514	2.2088	3.2477	1.4898	2.2853		1.0759	1.0759
H9	2.4983	2.9980	3.7021	2.9381	3.9366	2.1418	2.7186	1.0759		1.7877
H10	2.4983	3.7021	2.9980	2.9381	3.9366	2.1418	2.7186	1.0759	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.695	S1	C4	C6	95.091
S1	C8	C6	85.185	S1	C8	H9	116.045
S1	C8	H10	116.045	O2	S1	O3	118.965
O2	S1	C4	110.760	O2	S1	C8	115.685
O3	S1	C4	110.760	O3	S1	C8	115.685
C4	S1	C8	77.132	C4	C6	H7	129.332
C4	C6	C8	102.592	H5	C4	C6	133.214
C6	C8	H9	112.187	C6	C8	H10	112.187
H7	C6	C8	128.076	H9	C8	H10	112.366

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

using model chemistry: B2PLYP/6-31G*

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	1.256
2	O	-0.570
3	O	-0.570
4	C	-0.345
5	H	0.222
6	C	-0.115
7	H	0.211
8	C	-0.545
9	H	0.228
10	H	0.228

	x	y	z
x	7.111	0.230	0.000
y	0.230	8.566	0.000
z	0.000	0.000	5.845

<r²>	149.504
(<r²>)^1/2	12.227

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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