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	hartrees
Energy at 0K	-663.047696
Energy at 298.15K	-663.053972
Nuclear repulsion energy	320.299936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3422	3107	2.39
2	A	3381	3070	0.94
3	A	3239	2941	4.68
4	A	1768	1605	6.06
5	A	1560	1417	3.24
6	A	1393	1265	53.88
7	A	1320	1198	48.37
8	A	1225	1112	221.34
9	A	1125	1021	8.59
10	A	1024	929	3.74
11	A	929	843	5.45
12	A	822	747	56.65
13	A	693	630	31.89
14	A	466	423	35.25
15	A	455	414	30.69
16	A	3315	3010	0.73
17	A	1414	1284	285.79
18	A	1184	1075	0.42
19	A	1037	942	1.44
20	A	1011	918	6.15
21	A	801	727	71.34
22	A	471	427	0.33
23	A	289	263	0.33
24	A	223	203	1.89

Atom	x (Å)	y (Å)	z (Å)
S1	-0.021	0.492	0.000
O2	-0.021	1.223	1.246
O3	-0.021	1.223	-1.246
C4	-1.103	-0.913	0.000
H5	-2.179	-0.989	0.000
C6	-0.108	-1.789	0.000
H7	-0.145	-2.869	0.000
C8	1.131	-0.913	0.000
H9	1.742	-0.953	0.900
H10	1.742	-0.953	-0.900

	S1	O2	O3	C4	H5	C6	H7	C8	H9	H10
S1		1.4444	1.4444	1.7740	2.6179	2.2828	3.3639	1.8173	2.4511	2.4511
O2	1.4444		2.4918	2.6997	3.3325	3.2607	4.2797	2.7282	2.8221	3.5283
O3	1.4444	2.4918		2.6997	3.3325	3.2607	4.2797	2.7282	3.5283	2.8221
C4	1.7740	2.6997	2.6997		1.0788	1.3256	2.1779	2.2344	2.9845	2.9845
H5	2.6179	3.3325	3.3325	1.0788		2.2205	2.7699	3.3115	4.0236	4.0236
C6	2.2828	3.2607	3.2607	1.3256	2.2205		1.0811	1.5173	2.2204	2.2204
H7	3.3639	4.2797	4.2797	2.1779	2.7699	1.0811		2.3359	2.8361	2.8361
C8	1.8173	2.7282	2.7282	2.2344	3.3115	1.5173	2.3359		1.0883	1.0883
H9	2.4511	2.8221	3.5283	2.9845	4.0236	2.2204	2.8361	1.0883		1.7997
H10	2.4511	3.5283	2.8221	2.9845	4.0236	2.2204	2.8361	1.0883	1.7997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H5	131.619	S1	C4	C6	93.742
S1	C8	C6	85.904	S1	C8	H9	112.605
S1	C8	H10	112.605	O2	S1	O3	119.206
O2	S1	C4	113.641	O2	S1	C8	113.030
O3	S1	C4	113.641	O3	S1	C8	113.030
C4	S1	C8	76.939	C4	C6	H7	129.346
C4	C6	C8	103.414	H5	C4	C6	134.639
C6	C8	H9	115.918	C6	C8	H10	115.918
H7	C6	C8	127.240	H9	C8	H10	111.542

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

using model chemistry: HF/cc-pVDZ

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	CHELPG
1	S	1.149	1.312
2	O	-0.588	-0.644
3	O	-0.588	-0.644
4	C	-0.151	-0.391
5	H	0.066	0.227
6	C	-0.061	-0.032
7	H	0.064	0.147
8	C	-0.090	-0.145
9	H	0.099	0.085
10	H	0.099	0.085

	x	y	z	Total
	0.270	-5.632	0.000	5.639
CHELPG
AIM
ESP

	x	y	z
x	7.083	-0.618	0.000
y	-0.618	7.922	0.000
z	0.000	0.000	5.460

<r²>	146.728
(<r²>)^1/2	12.113

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

using model chemistry: HF/cc-pVDZ

States and conformations

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