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	hartrees
Energy at 0K	-703.208490
Energy at 298.15K	-703.216130
Nuclear repulsion energy	343.883962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3072	3044	2.99
2	A	3071	3043	18.88
3	A	3036	3008	23.98
4	A	3035	3007	16.29
5	A	2960	2933	62.39
6	A	2957	2930	10.15
7	A	1454	1441	0.88
8	A	1445	1432	17.55
9	A	1442	1429	13.73
10	A	1430	1417	4.99
11	A	1406	1393	5.07
12	A	1395	1383	0.00
13	A	1143	1132	50.38
14	A	1136	1126	0.96
15	A	1134	1124	58.33
16	A	1119	1108	0.00
17	A	1116	1106	8.27
18	A	971	962	142.97
19	A	949	940	94.26
20	A	621	616	69.87
21	A	574	569	256.59
22	A	542	538	27.23
23	A	447	443	2.08
24	A	302	299	8.54
25	A	267	265	11.70
26	A	259	256	11.61
27	A	160	158	0.12
28	A	121	120	0.30
29	A	102	101	3.13
30	A	48	48	0.65

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	-0.864	-0.321
O2	0.000	-1.050	1.155
O3	1.319	0.138	-0.705
O4	-1.320	0.137	-0.704
C5	1.805	1.037	0.317
C6	-1.805	1.037	0.317
H7	2.878	1.164	0.123
H8	-2.878	1.164	0.124
H9	1.296	2.012	0.243
H10	1.655	0.609	1.320
H11	-1.653	0.610	1.320
H12	-1.296	2.012	0.241

	S1	O2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
S1		1.4875	1.7001	1.7002	2.6979	2.6979	3.5482	3.5482	3.2042	2.7569	2.7567	3.2044
O2	1.4875		2.5704	2.5705	2.8837	2.8840	3.7744	3.7742	3.4475	2.3488	2.3488	3.4484
O3	1.7001	2.5704		2.6386	1.4450	3.4073	2.0412	4.3990	2.0999	2.1054	3.6274	3.3537
O4	1.7002	2.5705	2.6386		3.4080	1.4449	4.3994	2.0413	3.3542	3.6286	2.1054	2.0999
C5	2.6979	2.8837	1.4450	3.4080		3.6096	1.0975	4.6883	1.1019	1.1012	3.6263	3.2516
C6	2.6979	2.8840	3.4073	1.4449	3.6096		4.6881	1.0975	3.2509	3.6276	1.1012	1.1020
H7	3.5482	3.7744	2.0412	4.3994	1.0975	4.6881		5.7555	1.7987	1.7991	4.7194	4.2608
H8	3.5482	3.7742	4.3990	2.0413	4.6883	1.0975	5.7555		4.2607	4.7206	1.7990	1.7987
H9	3.2042	3.4475	2.0999	3.3542	1.1019	3.2509	1.7987	4.2607		1.8051	3.4389	2.5921
H10	2.7569	2.3488	2.1054	3.6286	1.1012	3.6276	1.7991	4.7206	1.8051		3.3085	3.4412
H11	2.7567	2.3488	3.6274	2.1054	3.6263	1.1012	4.7194	1.7990	3.4389	3.3085		1.8051
H12	3.2044	3.4484	3.3537	2.0999	3.2516	1.1020	4.2608	1.7987	2.5921	3.4412	1.8051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	C5	117.923	S1	O4	C6	117.916
O2	S1	O3	107.300	O2	S1	O4	107.300
O3	S1	O4	101.790	O3	C5	H7	105.997
O3	C5	H9	110.345	O3	C5	H10	110.842
O4	C6	H8	106.002	O4	C6	H11	110.844
O4	C6	H12	110.347	H7	C5	H9	109.732
H7	C5	H10	109.815	H8	C6	H11	109.810
H8	C6	H12	109.730	H9	C5	H10	110.032
H11	C6	H12	110.030

All results from a given calculation for C₂H₆O₃S (Sulfurous acid, dimethyl ester)

using model chemistry: PBEPBE/6-311G**

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	0.867
2	O	-0.487
3	O	-0.430
4	O	-0.430
5	C	-0.184
6	C	-0.184
7	H	0.148
8	H	0.148
9	H	0.130
10	H	0.146
11	H	0.146
12	H	0.130

	x	y	z	Total
	0.002	2.087	0.661	2.189
CHELPG
AIM
ESP

	x	y	z
x	9.410	-0.000	0.000
y	-0.000	7.894	0.008
z	0.000	0.008	6.740

<r²>	189.409
(<r²>)^1/2	13.763

All results from a given calculation for C2H6O3S (Sulfurous acid, dimethyl ester)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for C₂H₆O₃S (Sulfurous acid, dimethyl ester)