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	hartrees
Energy at 0K	-665.149242
Energy at 298.15K	-665.155156
Nuclear repulsion energy	319.658878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3267	3141	0.66
2	A	3220	3096	1.30
3	A	3085	2966	3.49
4	A	1624	1561	1.69
5	A	1443	1388	3.22
6	A	1277	1227	43.84
7	A	1214	1168	132.96
8	A	1165	1120	41.94
9	A	1042	1002	0.82
10	A	977	940	4.97
11	A	846	813	2.85
12	A	739	710	44.14
13	A	630	606	29.87
14	A	431	414	16.19
15	A	415	399	11.23
16	A	3157	3035	0.45
17	A	1386	1332	192.11
18	A	1082	1040	1.29
19	A	949	912	2.05
20	A	908	873	1.97
21	A	729	701	51.88
22	A	434	417	1.72
23	A	267	256	0.16
24	A	212	204	0.67

Atom	x (Å)	y (Å)	z (Å)
S1	0.218	0.449	0.000
O2	0.562	1.085	1.247
O3	0.562	1.085	-1.247
C4	-1.412	-0.270	0.000
H5	-2.397	0.174	0.000
C6	-0.941	-1.520	0.000
H7	-1.485	-2.458	0.000
C8	0.562	-1.356	0.000
H9	1.081	-1.690	0.901
H10	1.081	-1.690	-0.901

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4411	1.4411	1.7812	2.6294	2.2851	3.3693	1.8381	2.4769	2.4769
O2	1.4411		2.4935	2.6992	3.3376	3.2558	4.2775	2.7412	2.8442	3.5475
O3	1.4411	2.4935		2.6992	3.3376	3.2558	4.2775	2.7412	3.5475	2.8442
C4	1.7812	2.6992	2.6992		1.0812	1.3358	2.1889	2.2525	3.0073	3.0073
H5	2.6294	3.3376	3.3376	1.0812		2.2344	2.7858	3.3315	4.0484	4.0484
C6	2.2851	3.2558	3.2558	1.3358	2.2344		1.0841	1.5116	2.2206	2.2206
H7	3.3693	4.2775	4.2775	2.1889	2.7858	1.0841		2.3245	2.8266	2.8266
C8	1.8381	2.7412	2.7412	2.2525	3.3315	1.5116	2.3245		1.0927	1.0927
H9	2.4769	2.8442	3.5475	3.0073	4.0484	2.2206	2.8266	1.0927		1.8029
H10	2.4769	3.5475	2.8442	3.0073	4.0484	2.2206	2.8266	1.0927	1.8029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.893	S1	C4	C6	93.191
S1	C8	C6	85.440	S1	C8	H9	112.887
S1	C8	H10	112.887	O2	S1	O3	119.794
O2	S1	C4	113.365	O2	S1	C8	112.867
O3	S1	C4	113.365	O3	S1	C8	112.867
C4	S1	C8	76.961	C4	C6	H7	129.232
C4	C6	C8	104.408	H5	C4	C6	134.916
C6	C8	H9	116.083	C6	C8	H10	116.083
H7	C6	C8	126.360	H9	C8	H10	111.175

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

using model chemistry: B3PW91/6-31G(2df,p)

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	0.582
2	O	-0.288
3	O	-0.288
4	C	-0.221
5	H	0.177
6	C	-0.083
7	H	0.169
8	C	-0.414
9	H	0.184
10	H	0.184

	x	y	z	Total
	-2.064	-4.199	0.000	4.679
CHELPG
AIM
ESP

	x	y	z
x	7.520	0.234	0.000
y	0.234	8.806	0.000
z	0.000	0.000	6.081

<r²>	146.185
(<r²>)^1/2	12.091

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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